Update: 19-Jul-2017


Title:
Towards the growth of single quasicrystalline grains in Al-Cu-(Fe,Cr) alloys after mechanical alloying and subsequent high temperature heating
Authors:
Salimon, AI; Stepashkin, AA; Tcherdyntsev, VV; Olifirov, LK; Klyueva, MV; Kaloshkin, SD Author Full Names: Salimon, A. I.; Stepashkin, A. A.; Tcherdyntsev, V. V.; Olifirov, L. K.; Klyueva, M. V.; Kaloshkin, S. D.
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 720 95-104; 10.1016/j.jallcom.2017.05.249 OCT 5 2017
Abstract:
Coarse grains growth in Al65Cu23Fe12 and Al73Cu11Cr16 mechanically alloyed powders was studied. Heating up to 950 degrees C and further rapid cooling produces a range of single quasicrystalline grains having different sizes, shapes and the degree of perfection. In the Al-Cu-Fe system both secondary recrystallization in the solid state and crystallization from liquid state were found. Contrary to the mechanism of nucleation in the liquid state and further growth of nuclei we demonstrate another mechanism - the ready nuclei which survived after the short heating are incorporating the molten material, which results in the formation of perfectly shaped single grains. In the Al-Cu-Cr system only secondary recrystallization in the solid state and no crystallization from liquid state were found. (C) 2017 Elsevier B.V. All rights reserved.

Update: 13-Jul-2017


Title:
Analysis of cracks in one-dimensional hexagonal quasicrystals with the heat effect
Authors:
Fan, CY; Yuan, YP; Pan, YB; Zhao, MH Author Full Names: Fan, CuiYing; Yuan, YanPeng; Pan, YiBo; Zhao, MingHao
Source:
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 120 146-156; 10.1016/j.ijsolstr.2017.04.036 AUG 1 2017
Abstract:
The extended displacement discontinuity (EDD) method is proposed to analyze cracks in the periodical plane of one-dimensional (1D) hexagonal quasicrystals with the heat effect. Based on the operator theory and the Fourier transform, the fundamental solutions for EDDs are derived, where the EDD5 include phonon and phason displacement discontinuities and the temperature discontinuity. The EDD boundary integral equation method is used to analyze the singularities of the near-crack tip fields, and the extended stress intensity factor (ESIF) expressions are obtained in terms of the EDD5 across the crack faces. The EDD boundary element method is proposed to calculate the ESIFs of cracks in 1D hexagonal quasicrystals. COMSOL software is used to validate the developed method. The influences of applied mechanical and heat loads on cracks in a finite plate are investigated. (C) 2017 Elsevier Ltd. All rights reserved.

Update: 6-Jul-2017


Title:
On magnetism in the quasicrystalline Ti45Zr38Ni17 alloy
Authors:
Czub, J; Przewoznik, J; Zywczak, A; Takasaki, A; Hoser, A; Gondek, L Author Full Names: Czub, J.; Przewoznik, J.; Zywczak, A.; Takasaki, A.; Hoser, A.; Gondek, L.
Source:
JOURNAL OF NON-CRYSTALLINE SOLIDS, 470 108-111; 10.1016/j.jnoncrysol.2017.05.007 AUG 15 2017
Abstract:
Magnetism of 3D quasicrystals is extensively researched, mainly for rare-earth or iron-based alloys. In this contribution, magnetic properties of the icosahedral Ti45Zr38Ni17 quasicrystal are reported. Namely, the results of magnetometric and neutron diffraction studies in the broad temperature ranges of 1.5-300 K and 2-700 K respectively are discussed. The magnetometric studies reveal that the alloy exhibits an extremely weak ferromagnetic signal, however it is associated with the traces of nickel clusters at the grains boundaries. The neutron scattering studies, including diffraction in external magnetic field, indicate no possibility of long-rage magnetic ordering in the icosahedral Ti45Zr38Ni17 alloy. According to our studies, the investigated material exhibits Pauli-like paramagnetic behaviour.

Title:
Effects of calcium, manganese and cerium-rich mischmetal additions on the mechanical properties of extruded Mg-Zn-Y alloy reinforced by quasicrystalline I-phase
Authors:
Medina, J; Perez, P; Garces, G; Adeva, P Author Full Names: Medina, Judit; Perez, Pablo; Garces, Gerardo; Adeva, Paloma
Source:
MATERIALS CHARACTERIZATION, 129 195-206; 10.1016/j.matchar.2017.04.033 JUL 2017
Abstract:
The effect of calcium, manganese and cerium mischmetal additions on the mechanical properties of the extruded Mg-6Zn-1Y (wt%) alloy reinforced by quasicrystalline I-phase has been investigated. The tensile behaviour at room temperature can be rationalized on the basis of microstructural changes induced by the different elements added to the ternary alloy. The highest yield stress value corresponds to the material modified with cerium-rich mischmetal. Manganese addition leads to the best balance between strength and ductility while calcium addition has a negligible effect on the mechanical properties of ternary alloy. The analysis of the contributions of the different strengthening mechanisms operating during deformation reveals that grain size refinement is the main hardening contribution in all alloys mechanism followed by the strengthening due to coarse second phases. The hardening due to basal texture conferred by the existence of coarse non-recrystallized grains depends on the overall hardening induced by the rest of strengthening mechanisms.

Title:
Imaging quasiperiodic electronic states in a synthetic Penrose tiling
Authors:
Collins, LC; Witte, TG; Silverman, R; Green, DB; Gomes, KK Author Full Names: Collins, Laura C.; Witte, Thomas G.; Silverman, Rochelle; Green, David B.; Gomes, Kenjiro K.
Source:
NATURE COMMUNICATIONS, 8 10.1038/ncomms15961 JUN 22 2017
Abstract:
Quasicrystals possess long-range order but lack the translational symmetry of crystalline solids. In solid state physics, periodicity is one of the fundamental properties that prescribes the electronic band structure in crystals. In the absence of periodicity and the presence of quasicrystalline order, the ways that electronic states change remain a mystery. Scanning tunnelling microscopy and atomic manipulation can be used to assemble a two-dimensional quasicrystalline structure mapped upon the Penrose tiling. Here, carbon monoxide molecules are arranged on the surface of Cu(111) one at a time to form the potential landscape that mimics the ionic potential of atoms in natural materials by constraining the electrons in the two-dimensional surface state of Cu(111). The real-space images reveal the presence of the quasiperiodic order in the electronic wave functions and the Fourier analysis of our results links the energy of the resonant states to the local vertex structure of the quasicrystal.

Title:
Static charge-density-wave order in the superconducting state of La2-xBaxCuO4
Authors:
Thampy, V; Chen, XM; Cao, Y; Mazzoli, C; Barbour, AM; Hu, W; Miao, H; Fabbris, G; Zhong, RD; Gu, GD; Tranquada, JM; Robinson, IK; Wilkins, SB; Dean, MPM Author Full Names: Thampy, V.; Chen, X. M.; Cao, Y.; Mazzoli, C.; Barbour, A. M.; Hu, W.; Miao, H.; Fabbris, G.; Zhong, R. D.; Gu, G. D.; Tranquada, J. M.; Robinson, I. K.; Wilkins, S. B.; Dean, M. P. M.
Source:
PHYSICAL REVIEW B, 95 (24):10.1103/PhysRevB.95.241111 JUN 21 2017
Abstract:
Charge-density-wave (CDW) correlations feature prominently in the phase diagram of the cuprates, motivating competing theories of whether fluctuating CDW correlations aid superconductivity or whether static CDW order coexists with superconductivity in inhomogeneous or spatially modulated states. Here we report Cu L-edge resonant x-ray photon correlation spectroscopy measurements of CDW correlations in superconducting La2-xBaxCuO4, x = 0.11. Static CDW order is shown to exist in the superconducting state at low temperatures and to persist up to at least 85% of the CDW transition temperature. We discuss the implications of our observations for how nominally competing order parameters can coexist in the cuprates.

Title:
High-field magnetization and magnetic phase diagram of alpha-Cu2V2O7
Authors:
Gitgeatpong, G; Suewattana, M; Zhang, SW; Miyake, A; Tokunaga, M; Chanlert, P; Kurita, N; Tanaka, H; Sato, TJ; Zhao, Y; Matan, K Author Full Names: Gitgeatpong, G.; Suewattana, M.; Zhang, Shiwei; Miyake, A.; Tokunaga, M.; Chanlert, P.; Kurita, N.; Tanaka, H.; Sato, T. J.; Zhao, Y.; Matan, K.
Source:
PHYSICAL REVIEW B, 95 (24):10.1103/PhysRevB.95.245119 JUN 16 2017
Abstract:
High-field magnetization of the spin-1/2 antiferromagnet alpha-Cu2V2O7 was measured in pulsed magnetic fields of up to 56 T in order to study its magnetic phase diagram. When the field was applied along the easy axis (the a axis), two distinct transitions were observed at H-c1 = 6.5 T and H-c2 = 18.0 T. The former is a spin-flop transition typical for a collinear antiferromagnet and the latter is believed to be a spin-flip transition of canted moments. The canted moments, which are induced by the Dzyaloshinskii-Moriya interactions, anti-align for H-c1 < H < H-c2 due to the anisotropic exchange interaction that favors the antiferromagnetic arrangement along the a axis. Above H-c2, the Zeeman energy of the applied field overcomes the antiferromagnetic anisotropic interaction and the canted moments are aligned along the field direction. Density functional theory was employed to compute the exchange interactions, which were used as inputs for quantum Monte Carlo calculations and then further refined by fitting to the magnetic susceptibility data. Contrary to our previous report in Phys. Rev. B 92, 024423 (2015), the dominant exchange interaction is between the third nearest-neighbor spins, which form zigzag spin chains that are coupled with one another through an intertwining network of the nonnegligible nearest and second nearest-neighbor interactions. In addition, elastic neutron scattering under the applied magnetic fields of up to 10 T reveals the incommensurate helical spin structure in the spin-flop state.

Title:
Ultrafast Formation of a Charge Density Wave State in 1T-TaS2: Observation at Nanometer Scales Using Time-Resolved X-Ray Diffraction
Authors:
Laulhe, C; Huber, T; Lantz, G; Ferrer, A; Mariager, SO; Grubel, S; Rittmann, J; Johnson, JA; Esposito, V; Lubcke, A; Huber, L; Kubli, M; Savoini, M; Jacques, VLR; Cario, L; Corraze, B; Janod, E; Ingold, G; Beaud, P; Johnson, SL; Ravy, S Author Full Names: Laulhe, C.; Huber, T.; Lantz, G.; Ferrer, A.; Mariager, S. O.; Grubel, S.; Rittmann, J.; Johnson, J. A.; Esposito, V.; Lubcke, A.; Huber, L.; Kubli, M.; Savoini, M.; Jacques, V. L. R.; Cario, L.; Corraze, B.; Janod, E.; Ingold, G.; Beaud, P.; Johnson, S. L.; Ravy, S.
Source:
PHYSICAL REVIEW LETTERS, 118 (24):10.1103/PhysRevLett.118.247401 JUN 16 2017
Abstract:
Femtosecond time-resolved x-ray diffraction is used to study a photoinduced phase transition between two charge density wave (CDW) states in 1T-TaS2, namely the nearly commensurate (NC) and the incommensurate (I) CDW states. Structural modulations associated with the NC-CDW order are found to disappear within 400 fs. The photoinduced I-CDW phase then develops through a nucleation and growth process which ends 100 ps after laser excitation. We demonstrate that the newly formed I-CDW phase is fragmented into several nanometric domains that are growing through a coarsening process. The coarsening dynamics is found to follow the universal Lifshitz-Allen-Cahn growth law, which describes the ordering kinetics in systems exhibiting a nonconservative order parameter.

Title:
Analysis of a three-dimensional arbitrarily shaped interface crack in a one-dimensional hexagonal thermo-electro-elastic quasicrystal bi-material. Part 1: Theoretical solution
Authors:
Zhao, MH; Dang, HY; Fan, CY; Chen, ZT Author Full Names: Zhao, MingHao; Dang, HuaYang; Fan, CuiYing; Chen, ZengTao
Source:
ENGINEERING FRACTURE MECHANICS, 179 59-78; 10.1016/j.engfracmech.2017.04.019 JUN 15 2017
Abstract:
The extended displacement discontinuity boundary integral-differential equation method is adapted to analyze a three-dimensional interface crack of arbitrary shape in a one-dimensional, hexagonal thermo-electro-elastic quasicrystals bi-material. The extended displacement discontinuities include phonon and phason displacement discontinuities, electric potential discontinuity, as well as temperature discontinuity across the interface crack; while the extended stresses represent phonon and phason stresses, electric displacement and heat flux, respectively. An analysis method is proposed based on the analogy between the governing equations for one-dimensional hexagonal electro-thermo-elastic quasicrystals and three-dimensional transversely isotropic magnetoelectrothermoelastic media. By using the analogy method, the fundamental solutions for unit-point extended displacement discontinuities on the interface are obtained. Using the superposition principal, the extended displacement discontinuity boundary integral-differential equations are established. The singular indices and the singular behaviors of the near crack border fields are studied, and the combined extended stress intensity factors (SIFs) are derived in terms of the EDDs. (c) 2017 Elsevier Ltd. All rights reserved.

Title:
Study on structure variations of incommensurately modulated labradorite feldspars with different cooling histories
Authors:
Jin, SY; Xu, HF Author Full Names: Jin, Shiyun; Xu, Huifang
Source:
AMERICAN MINERALOGIST, 102 (6):1328-1339; 10.2138/am-2017-6003 JUN 2017
Abstract:
The incommensurately modulated structures of three intermediate plagioclase feldspars with compositions of similar to An(51) are determined by single-crystal X-ray diffraction analyses. The samples selected cover a range of different cooling rate, from relatively fast to extremely slow. The structures show various ordering states that are directly correlated with the cooling histories of the samples. The slowest cooled sample shows an e1 structure with strong density modulation, along with nanoscale exsolution lamellae. The fastest cooled sample displays an e2 structure, without second-order satellite reflections (f-reflections) and density modulation. The sample with intermediate cooling rate shows a less ordered e1 structure with weak density modulation, but the modulation period and orientation are the same as in e2 structure. The comparison of the structures with the same composition reveals the ordering process and phase transitions during the cooling of plagioclase within the compositional range of Boggild intergrowth. New parameters from modulation waves can be used for quantifying the ordering state of plagioclase feldspars. Proposed phase relationship and T-T-T diagram for similar to An(51) plagioclase feldspars are illustrated for explaining the relationship among Cl, e1 and e2 structures, and relative cooling rates of their host rocks.

Title:
Enhanced electrochemical hydrogen storage performance of Ti-V-Ni composite employing NaAlH4
Authors:
Liang, F; Lin, J; Wu, YM; Wang, LM Author Full Names: Liang, Fei; Lin, Jing; Wu, Yaoming; Wang, Limin
Source:
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 42 (21):14633-14640; 10.1016/j.ijhydene.2017.04.202 MAY 25 2017
Abstract:
The Ti1.41V0.6Ni doped with NaAlH4 composites were prepared by ball-milling method and the phase composition and electrochemical hydrogen storage properties of the composites were investigated. The phase contains icosahedral quasicrystalline (i-phase), Ti2Ni and V based solid-solution phase primarily. The NaAlH4 phase is not evident for the composite, and the NaAlH4 phase should be decomposed to help form porous structure on the surface of the composites. The electrochemical hydrogen storage properties of composites has been enhanced with doped NaAlH4, and the maximum electrochemical hydrogen discharge capacity is 299.2 mAh/g, and keeps above 220 mAh/g after 80 cycles for 1 wt.% doping. The high-rate discharge ability of the composite electrode could achieve 79.8% at the discharge current density of 240 mA/g compared with that of 30 mA/g. The enhancement could be attributed to decoration of the composites surface, increase of entropy variation and improvement of H-kinetics on the strength of new porous structure in the composites. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Title:
Effect of Icosahedral Phase on Crystallographic Texture and Mechanical Anisotropy of Mg-4%Li Based Alloys
Authors:
Li, CQ; Xu, DK; Yu, S; Sheng, LY; Han, EH Author Full Names: Li, C. Q.; Xu, D. K.; Yu, S.; Sheng, L. Y.; Han, E. H.
Source:
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 33 (5):475-480; 10.1016/j.jmst.2016.10.003 MAY 2017
Abstract:
Through investigating and comparing the microstructure and mechanical properties of the as-extruded Mg alloys Mg-4%Li and Mg-4%Li-6%Zn-1.2%Y (in wt%), it demonstrates that although the formation of I-phase (Mg3Zn6Y, icosahedral structure) could weaken the crystallographic texture and improve the mechanical strength, the mechanical anisotropy in terms of strength remains in Mg-4%Li-6%Zn-1.2%Y alloy. Failure analysis indicates that for the Mg-4%Li alloy, the fracture surfaces of the tensile samples tested along transverse direction (TD) contain a large number of plastic dimples, whereas the fracture surface exhibits quasi-cleavage characteristic when tensile samples were tested along extrusion direction (ED). For the Mg-4%Li-6%Zn-1.2%Y alloy, typical ductile fracture surfaces can be observed in both "TD" and "ED" samples. Moreover, due to the zonal distribution of broken I-phase particles, the fracture surface of "TD" samples is characterized by the typical "woody fracture". Copyright (C) 2017, The editorial office of Journal of Materials Science & Technology. Published by Elsevier Limited.

Update: 29-Jun-2017


Title:
Heat capacity, resistivity, and angular dependent magnetization studies of single crystal Nd1+epsilon Fe4B4 for epsilon approximate to 1/7
Authors:
Conner, BS; Susner, MA; Lampen-Kelley, P; May, AF; McGuire, MA; Yan, JQ; Sales, BC Author Full Names: Conner, B. S.; Susner, M. A.; Lampen-Kelley, P.; May, A. F.; McGuire, M. A.; Yan, J. -Q.; Sales, B. C.
Source:
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 435 100-106; 10.1016/j.jmmm.2017.04.002 AUG 1 2017
Abstract:
Advances in crystal growth have allowed for synthesis of large single crystals of Nd1+epsilon Fe4B4, a wellknown phase with a modulated structure. As a result we are able to report heat capacity and resistivity measurements on a single crystal Nd1+epsilon Fe4B4 sample with a distribution of epsilon that skews towards the solubility limit of Nd near epsilon approximate to 1/7. Heat capacity measurements show evidence of crystal field splitting at temperatures higher than the long-range ferromagnetic Curie temperature. Heat capacity, resistivity, and magnetization measurements all confirm a Curie temperature of 7 K which is lower than previously reported values in the Nd1+epsilon Fe4B4 system. We also perform measurements of the angular dependence of the magnetization and discover behavior associated with the magnetic anisotropy that is inconsistent with the simple description previously proposed. (C) 2017 Elsevier B.V. All rights reserved.

Title:
Fe-57 Mossbauer study of unusual magnetic structure of multiferroic 3R-AgFeO2
Authors:
Sobolev, A; Rusakov, V; Moskvin, A; Gapochka, A; Belik, A; Glazkova, I; Akulenko, A; Demazeau, G; Presniakov, I Author Full Names: Sobolev, A.; Rusakov, V.; Moskvin, A.; Gapochka, A.; Belik, A.; Glazkova, I.; Akulenko, A.; Demazeau, G.; Presniakov, I.
Source:
JOURNAL OF PHYSICS-CONDENSED MATTER, 29 (27):10.1088/1361-648X/aa70ae JUL 12 2017
Abstract:
We report new results of a Fe-57 Mossbauer study of hyperfine magnetic interactions in the layered multiferroic 3R-AgFeO2 demonstrating two magnetic phase transitions at TN1 and TN2. The asymptotic value beta* approximate to 0.34 for the critical exponent obtained from the temperature dependence of the hyperfine field H-hf(T) at Fe-57 the nuclei below TN1 approximate to 14 K indicates that 3R-AgFeO2 shows quasi-3D critical behavior. The spectra just above TN1 (TN1 < T < T* approximate to 41 K) demonstrate a relaxation behavior due to critical spin fluctuations which indicates the occurrence of short-range correlations. At the intermediate temperature range, TN2 < T < TN1, the Fe-57 Mossbauer spectra are described in terms of collinear spin-density-waves (SDW) with the inclusion of many high-order harmonics, indicating that the real magnetic structure of the ferrite appears to be more complicated than a pure sinusoidally modulated SDW. Below T < TN2 approximate to 9 K, the hyperfine field Hhf reveals a large spatial anisotropy (Delta H-anis approximate to 30 kOe) which is related with a local intra-cluster (FeO6) spin-dipole term that implies a conventional contribution of the polarized oxygen ions. We proposed a simple two-parametric formula to describe the dependence of H-anis on the distortions of the (FeO6) clusters. Analysis of different mechanisms of spin and hyperfine interactions in 3R-AgFeO2 and its structural analogue CuFeO2 points to a specific role played by the topology of the exchange coupling and the oxygen polarization in the delafossite-like structures.

Title:
Quantitative atomic force microscopy
Authors:
Songen, H; Bechstein, R; Kuhnle, A Author Full Names: Soengen, Hagen; Bechstein, Ralf; Kuehnle, Angelika
Source:
JOURNAL OF PHYSICS-CONDENSED MATTER, 29 (27):10.1088/1361-648X/aa6f8b JUL 12 2017
Abstract:
A variety of atomic force microscopy (AFM) modes is employed in the field of surface science. The most prominent AFM modes include the amplitude modulation (AM) and the frequency modulation (FM) mode. Over the years, different ways for analyzing data acquired with different AFM modes have been developed, where each analysis is usually based on mode-specific assumptions and approximations. Checking the validity of the seemingly different approximations employed in the various analysis methods can be a tedious task. Moreover, a straightforward comparison of data analyzed with different methods can, therefore, be challenging. Here, we combine the existing evaluation methods which have been separately developed for the different AFM modes and present a unifying set of three equations. These three AFM equations allow for a straightforward analysis of AFM data within the harmonic approximation, regardless of the AFM mode. The three AFM equations provide the three and only pieces of information about the tip-sample force available within the harmonic approximation. We demonstrate the generality of our approach by quantitatively analyzing three-dimensional AFM data obtained in both the AM and FM mode.

Title:
Engineering of many-body Majorana states in a topological insulator/s-wave superconductor heterostructure
Authors:
Hung, HH; Wu, JS; Sun, K; Chiu, CK Author Full Names: Hung, Hsiang-Hsuan; Wu, Jiansheng; Sun, Kuei; Chiu, Ching-Kai
Source:
SCIENTIFIC REPORTS, 7 10.1038/s41598-017-02493-7 JUN 14 2017
Abstract:
We study a vortex chain in a thin film of a topological insulator with proximity-induced superconductivity-a promising platform to realize Majorana zero modes (MZMs)-by modeling it as a two-leg Majorana ladder. While each pair of MZMs hybridizes through vortex tunneling, we hereby show that MZMs can be stabilized on the ends of the ladder with the presence of tilted external magnetic field and four-Majorana interaction. Furthermore, a fruitful phase diagram is obtained by controlling the direction of magnetic field and the thickness of the sample. We reveal many-body Majorana states and interaction-induced topological phase transitions and also identify trivialsuperconducting and commensurate/ incommensurate charge-density-wave states in the phase diagram.

Title:
Crossover from an incommensurate singlet spiral state with a vanishingly small spin gap to a valence-bond solid state in dimerized frustrated ferromagnetic spin chains
Authors:
Agrapidis, CE; Drechsler, SL; van den Brink, J; Nishimoto, S Author Full Names: Agrapidis, Clio Efthimia; Drechsler, Stefan-Ludwig; van den Brink, Jeroen; Nishimoto, Satoshi
Source:
PHYSICAL REVIEW B, 95 (22):10.1103/PhysRevB.95.220404 JUN 13 2017
Abstract:
Motivated by the magnetic properties of the spin-chain compounds LiCuSbO4 equivalent to LiSbCuO4 and Rb2Cu2Mo3O12, we study the ground state of the Heisenberg chain with dimerized nearest-neighbor ferromagnetic (FM) (J(1), J'(1) < 0) and next-nearest-neighbor antiferromagnetic (J(2) > 0) couplings. Using the density-matrix renormalization group technique and spin-wave theory, we find a first-order transition between a fully polarized FM and an incommensurate spiral state at 2 alpha = beta/(1 + beta), where alpha is the frustration ratio J(2)/|J(1)| and beta the degree of dimerization J'(1)/J(1). In the singlet spiral state the spin-gap is vanishingly small in the vicinity of the FM transition, corresponding to a situation of LiCuSbO4. For larger alpha, corresponding to Rb2Cu2Mo3O12, and smaller beta there is a crossover from this frustration induced incommensurate state to an Affleck-Lieb-Kennedy-Tasaki-type valence-bond solid state with substantial spin gaps.

Title:
Deformation behavior and texture randomization of Mg-Zn-Gd alloys reinforced with icosahedral quasicrystal
Authors:
Huang, H; Miao, HW; Yuan, GY; Chen, CL; Zhang, H; Pei, J; Wang, ZC Author Full Names: Huang, Hua; Miao, Hongwei; Yuan, Guangyin; Chen, Chunlin; Zhang, Hua; Pei, Jia; Wang, Zhongchang
Source:
INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 108 (6):455-464; 10.3139/146.111500 JUN 2017
Abstract:
We report hot deformation behavior of icosahedral quasicrystalline phase reinforced Mg-1.50Zn-0.25Gd (at.%) alloys fabricated by a traditional gravity casting approach. The exponential law constitutive equation is applied to describe their flow stress behavior and the average activation energy is determined to be 187.70 kJ mol(-1). We also find that I-phase forms and grows in the alloys when the deformation strain is increasingly applied and that twinning contributes to high basal texture at early stage of deformation. Basal texture is weakened when the applied strain is strong owing to the dynamic recrystallization and also to the particle stimulation nucleation (PSN) effects of I-phase at late stage of deformation. High temperature is found to contribute to recrystallization but restrain I-phase precipitation and also weaken PSN effects of I-phase. Moreover, we find that a large strain rate not only promotes non-basal dislocation glide/twinning but also contributes to basal texture randomization, while a moderate strain rate is harmful for deformation due to the generation of strong basal texture. Furthermore, I-phase is found to be more effective for basal texture randomization than other strengthening secondary phases in Mg alloys, which is due to the presence of many orientation relationships and also because the interface between I-phase and Mg matrix is coherent or semi-coherent.

Title:
On the Mechanisms of Modulation of Crystal Structures
Authors:
Borisov, SV; Magarill, SA; Pervukhina, NV Author Full Names: Borisov, S. V.; Magarill, S. A.; Pervukhina, N. V.
Source:
CRYSTALLOGRAPHY REPORTS, 62 (3):349-354; 10.1134/S1063774517030038 MAY 2017
Abstract:
Based on the assumption that crystal structures of a number of sulfides are the result of modulation of cationic lattices by anionic lattices, the versions of their conjugation in direct and reciprocal spaces have been analyzed using common translational lattices. The concept of this phenomenon, developed within the superspace formalism, is supplemented by a proposed interpretation of the real modulation of the structures.

Update: 21-Jun-2017


Title:
Magnetism of PrFeAsO parent compound for iron-based superconductors: Mossbauer spectroscopy study
Authors:
Komedera, K; Pierzga, A; Blachowski, A; Ruebenbauer, K; Budziak, A; Katrych, S; Karpinski, J Author Full Names: Komedera, K.; Pierzga, A.; Blachowski, A.; Ruebenbauer, K.; Budziak, A.; Katrych, S.; Karpinski, J.
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 717 350-355; 10.1016/j.jallcom.2017.05.049 SEP 15 2017
Abstract:
Mossbauer spectroscopy measurements were performed for the temperature range between 4.2 K and 300 K in a transmission geometry applying 14.41-keV resonant line in Fe-57 for PrFeAsO the latter being a parent compound of the iron-based superconductors belonging to the '1111' family. It was found that an itinerant 3d magnetic order develops at about 165 K and it is accompanied by an orthorhombic distortion of the chemical unit cell. A complete longitudinal 3d incommensurate spin density wave (SDW) order develops at about 140 K. Transferred hyperfine magnetic field generated by the praseodymium magnetic order on iron nuclei is seen at 12.8 K and below, i.e., below magnetic order of praseodymium magnetic moments. It is oriented perpendicular to the field of SDW on iron nuclei. The shape of SDW is almost rectangular at low temperatures and it transforms into roughly triangular form around "nematic" transition at about 140 K. Praseodymium magnetic order leads to the substantial enhancement of SDW due to the large orbital contribution to the magnetic moment of praseodymium. A transferred field indicates presence of strong magnetic susceptibility anisotropy in the [b-c] plane while following rotation of praseodymium magnetic moments in this plane with lowering temperature. It was found that "nematic" phase region is a region of incoherent spin density wavelets typical for a critical region. (C) 2017 Elsevier B.V. All rights reserved.

Title:
Stacking order dynamics in the quasi-two-dimensional dichalcogenide 1T-TaS2 probed with MeV ultrafast electron diffraction
Authors:
Le Guyader, L; Chase, T; Reid, AH; Li, RK; Svetin, D; Shen, X; Vecchione, T; Wang, XJ; Mihailovic, D; Durr, HA Author Full Names: Le Guyader, L.; Chase, T.; Reid, A. H.; Li, R. K.; Svetin, D.; Shen, X.; Vecchione, T.; Wang, X. J.; Mihailovic, D.; Durr, H. A.
Source:
STRUCTURAL DYNAMICS, 4 (4):10.1063/1.4982918 JUL 2017
Abstract:
Transitions between different charge density wave (CDW) states in quasi-twodimensional materials may be accompanied also by changes in the inter-layer stacking of the CDW. Using MeV ultrafast electron diffraction, the out-of-plane stacking order dynamics in the quasi-two-dimensional dichalcogenide 1T-TaS2 is investigated for the first time. From the intensity of the CDW satellites aligned around the commensurate l = 1/6 characteristic stacking order, it is found out that this phase disappears with a 0.3 ps time constant. Simultaneously, in the same experiment, the emergence of the incommensurate phase, with a slightly slower 2.0 ps time constant, is determined from the intensity of the CDW satellites aligned around the incommensurate l = 1/3 characteristic stacking order. These results might be of relevance in understanding the metallic character of the laser-induced metastable "hidden" state recently discovered in this compound. (C) 2017 Author(s).

Title:
Dynamic diffraction effects and coherent breathing oscillations in ultrafast electron diffraction in layered 1T-TaSeTe
Authors:
Wei, LL; Sun, SS; Guo, C; Li, ZW; Sun, K; Liu, Y; Lu, WJ; Sun, YP; Tian, HF; Yang, HX; Li, JQ Author Full Names: Wei, Linlin; Sun, Shuaishuai; Guo, Cong; Li, Zhongwen; Sun, Kai; Liu, Yu; Lu, Wenjian; Sun, Yuping; Tian, Huanfang; Yang, Huaixin; Li, Jianqi
Source:
STRUCTURAL DYNAMICS, 4 (4):10.1063/1.4979643 JUL 2017
Abstract:
Anisotropic lattice movements due to the difference between intralayer and interlayer bonding are observed in the layered transition-metal dichalcogenide 1T-TaSeTe following femtosecond laser pulse excitation. Our ultrafast electron diffraction investigations using 4D-transmission electron microscopy (4D-TEM) clearly reveal that the intensity of Bragg reflection spots often changes remarkably due to the dynamic diffraction effects and anisotropic lattice movement. Importantly, the temporal diffracted intensity from a specific crystallographic plane depends on the deviation parameter s, which is commonly used in the theoretical study of diffraction intensity. Herein, we report on lattice thermalization and structural oscillations in layered 1T-TaSeTe, analyzed by dynamic diffraction theory. Ultrafast alterations of satellite spots arising from the charge density wave in the present system are also briefly discussed. (C) 2017 Author(s).

Title:
Magnetic structures and excitations in CePd2(Al,Ga)(2) series: Development of the "vibron" states
Authors:
Klicpera, M; Boehm, M; Dolezal, P; Mutka, H; Koza, MM; Rols, S; Adroja, DT; Orench, IP; Rodriguez-Carvajal, J; Javorsky, P Author Full Names: Klicpera, M.; Boehm, M.; Dolezal, P.; Mutka, H.; Koza, M. M.; Rols, S.; Adroja, D. T.; Orench, I. Puente; Rodriguez-Carvajal, J.; Javorsky, P.
Source:
PHYSICAL REVIEW B, 95 (8):10.1103/PhysRevB.95.085107 FEB 3 2017
Abstract:
CePd2Al2-xGax compounds crystallizing in the tetragonal CaBe2Ge2-type structure (space group P4/nmm) and undergoing a structural phase transition to an orthorhombic structure (Cmme) at low temperatures were studied by means of neutron scattering. The amplitude-modulated magnetic structure of CePd2Al2 is described by an incommensurate propagation vector (k) over right arrow = (delta(x), 1/2 + delta(y), 0) with delta(x) = 0.06 and delta(y) = 0.04. The magnetic moments order antiferromagnetically within the ab planes stacked along the c axis and are arranged along the direction close to the orthorhombic a axis with a maximum value of 1.5(1) mu(B)/Ce3+. CePd2Ga2 reveals a magnetic structure composed of two components: the first is described by the propagation vector (k) over right arrow (1) = (1/2,1/2,0), and the second one propagates with (k) over right arrow (2) = (0,1/2,0). The magnetic moments of both components are aligned along the same direction-the orthorhombic [100] direction-and their total amplitude varies depending on the mutual phase of magnetic moment components on each Ce site. The propagation vectors (k) over right arrow (1) and (k) over right arrow (2) describe also the magnetic structure of substituted CePd2Al2-xGax compounds, except the one with x = 0.1. CePd2Al1.9Ga0.1 with magnetic structure described by (k) over right arrow and (k) over right arrow (1) stays on the border between pure CePd2Al2 and the rest of the series. Determined magnetic structures are compared with other Ce 112 compounds. Inelastic neutron scattering experiments disclosed three nondispersive magnetic excitations in the paramagnetic state of CePd2Al2, while only two crystal field (CF) excitations are expected from the splitting of ground state J = 5/2 of the Ce3+ ion in a tetragonal/orthorhombic point symmetry. Three magnetic excitations at 1.4, 7.8, and 15.9 meV are observed in the tetragonal phase of CePd2Al2. A structural phase transition to an orthorhombic structure shifts the first excitation up to 3.7 meV, while the other two excitations remain at almost the same energy. The presence of an additional magnetic peak is discussed and described within the Thalmeier-Fulde CF-phonon coupling (i.e., magnetoelastic coupling) model generalized to the tetragonal point symmetry. The second parent compound CePd2Ga2 does not display any sign of additional magnetic excitation. The expected two CF excitations were observed. The development of magnetic excitations in the CePd2Al2-xGax series is discussed and crystal field parameters determined.

Title:
Sr1/2Ce5/14 square 1/7WO4: a new modulated ternary scheelite compound
Authors:
dos Passos, RHD; Arab, M; de Souza, CP; Leroux, C Author Full Names: Damascena dos Passos, Rafael Hernandez; Arab, Madjid; de Souza, Carlson Pereira; Leroux, Christine
Source:
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 73 466-473; 10.1107/S2052520617002827 3 JUN 2017
Abstract:
For the first time, a ternary tetragonal scheelite structure tungstate with strontium and cerium cations, (Sr, Ce)WO4, was synthesized. As much as 35% Ce could be inserted into the structure, leaving 1/7 of the (Sr, Ce) cation sites vacant. Partial ordering of Sr and Ce, with atomic displacements, were shown by high-resolution electron microscopy. Two-dimensional incommensurate modulations occur in this material, in small domains 20 nm in size. The band gap of this compound is significantly lower than the band gap of SrWO4 and this was related to the distortions of WO4 and (Sr,Ce)O-8 polyhedra. The band gap value of 3.2 eV makes Sr1/2Ce5/14 square 1/7WO4 a promising candidate for violet luminescence.

Title:
Could incommensurability in sulfosalts be more common than thought? The case of meneghinite, CuPb13Sb7S24
Authors:
Bindi, L; Petricek, V; Biagioni, C; Plasil, J; Moelo, Y Author Full Names: Bindi, Luca; Petricek, Vaclav; Biagioni, Cristian; Plasil, Jakub; Moelo, Yves
Source:
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 73 369-376; 10.1107/S2052520617002657 3 JUN 2017
Abstract:
The structure of meneghinite (CuPb13Sb7S24), from the Bottino mine in the Apuan Alps (Italy), has been solved and refined as an incommensurate structure in four-dimensional superspace. The structure is orthorhombic, superspace group Pnma(0 beta 0)00s, cell parameters a = 24.0549 (3), b = 4.1291 (6), c = 11.3361 (16) angstrom, modulation vector q = 0.5433 (4) b*. The *structure* was refined from 6604 reflections to a final R = 0.0479. The model includes modulation of both atomic positions and displacement parameters, as well as occupational waves. The driving forces stabilizing the modulated structure of meneghinite are linked to the occupation modulation of Cu and some of the Pb atoms. As a consequence of the Cu/[] and Pb/Sb modulations, three-to sevenfold coordinations of the M cations (Pb/Sb) occur in different parts of the structure. The almost bimodal distribution of the occupation of Cu/[] and Pb/Sb at M5 conforms with the coupled substitution Sb3+ + [] -> Pb2+ + Cu+, thus corroborating the hypothesis deduced previously for the incorporation of copper in the meneghinite structure. The very small departure (similar to 0.54 versus 0.50) from the commensurate value of the modulation raises the question of whether other sulfosalts considered superstructures have been properly described, and, in this light, if incommensurate modulation in sulfosalts could be much more common than thought.

Title:
Ordered vacancy distribution in 2/1 mullite: a superspace model
Authors:
Klar, PB; de la Pinta, N; Lopez, GA; Etxebarria, I; Breczewski, T; Madariaga, G Author Full Names: Klar, Paul B.; de la Pinta, Noelia; Lopez, Gabriel A.; Etxebarria, Inigo; Breczewski, Tomasz; Madariaga, Gotzon
Source:
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 73 377-388; 10.1107/S2052520617001652 3 JUN 2017
Abstract:
A mullite single crystal with composition Al4.84Si1.16O9.58 (2) exhibiting sharp satellite reflections was investigated by means of X-ray diffraction. For the refinement of a superspace model in the superspace group Pbam(alpha 01/2)0ss different scale factors for main and satellite reflections were used in order to describe an ordered mullite structure embedded in a disordered polymorph. The ordered fraction of the mullite sample exhibits a completely ordered vacancy distribution and can be described as a block structure of vacancy blocks (VBs) that alternate with vacancy-free blocks (VFBs) along a and c. The incommensurate nature of mullite originates from a modulation of the block size, which depends on the composition. The displacive modulation is analyzed with respect to the vacancy distribution and a possible Al/Si ordering scheme is derived, although the measurement itself is not sensitive to the Al/Si distribution. An idealized, commensurate approximation for 2/1 mullite is also presented. Comparison of the ordered superspace model with different preceding models reconciles many key investigations of the last decades with partly contradicting conclusions, where mullite was usually treated as either ordered or disordered instead of considering simultaneously different states of order.

Update: 15-Jun-2017


Title:
Enhancement in magnetocaloric properties of NiMnGa alloy through stoichiometric tuned phase transformation and magneto-thermal transitions
Authors:
Dey, S; Roy, RK; Ghosh, M; Mallick, AB; Mitra, A; Panda, AK Author Full Names: Dey, Sushmita; Roy, R. K.; Ghosh, M.; Mallick, A. Basu; Mitra, A.; Panda, A. K.
Source:
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 439 305-311; 10.1016/j.jmmm.2017.04.088 OCT 1 2017
Abstract:
The investigation is focussed on phase generation and magnetocaloric properties of a series of Ni77-XMnXGa23 (x = 22, 23, 24, 25, 27) alloys prepared through arc melting furnace. With increase in Mn content, the alloys showed systematic transition from a non-modulated martensite (NM) to a fully austenitic parent phase through an appearance and coexistence of modulated (M) structure. Intermediate Mn containing alloy (#Mn-24) not only displayed high magnetic entropy change (Delta S-M) of -7.7 J/kg(-1)K(-1) but also large Refrigerant Capacity (RC) of 169 J.Kg(-1) at magnetic field change of 3 T compared to other alloys. The coexisting martensite (NM, M) and parent austenite as well as overlapping thermomagnetic and structural transformation was deliverable through tuning of alloy chemistry wherein Ni was systematically substituted by Mn. Transmission electron microscopy (TEM) supported the proposition with existence of martensite plates of different morphology in Mn-24 alloy exhibiting superior magnetocaloric properties. (C) 2017 Elsevier B.V. All rights reserved.

Title:
Interlayer coupling and electronic structure of misfit-layered bismuth-based cobaltites
Authors:
Takakura, S; Yamamoto, I; Tanaka, E; Azuma, J; Maki, M Author Full Names: Takakura, Sho-ichi; Yamamoto, Isamu; Tanaka, Eishi; Azuma, Junpei; Maki, Makoto
Source:
PHYSICAL REVIEW B, 95 (19):10.1103/PhysRevB.95.195166 MAY 30 2017
Abstract:
The [Bi2M2O4](p) CoO2 materials (M = Ca, Sr, and Ba) were studied to clarify the effect of the lattice incommensurability on electronic properties using angle-resolved photoemission spectroscopy and transmission electron microscopy (TEM). Results show that the insulating behavior is characterized by a spectral weight for binding energies higher than 2.0 eV. Moreover, the spectral shape is modified as a function of the incident photon energy, demonstrating a close relationship between the electrical properties and interlayer coupling. TEM results show that the effect of the lattice mismatch differs for different misfit parameters p. We therefore conclude that the carrier concentration and the chemical environment at the misfit interface, which depend on the degree of incommensurability, mutually determine the electronic properties of the system.

Title:
Fracture analysis of one-dimensional hexagonal quasicrystals: Researches of a finite dimension rectangular plate by boundary collocation method
Authors:
Cheng, JX; Sheng, DF; Shi, PP Author Full Names: Cheng Jiaxing; Sheng Dongfa; Shi Pengpeng
Source:
JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 31 (5):2373-2383; 10.1007/s12206-017-0434-4 MAY 2017
Abstract:
As an important supplement and development to crystallography, the applications about quasicrystal materials have played a core role in many fields, such as manufacturing and the space industry. Due to the sensitivity of quasicrystals to defects, the research on the fracture problem of quasicrystals has attracted a great deal of attention. We present a boundary collocation method to research fracture problems for a finite dimension rectangular one-dimensional hexagonal quasicrystal plate. Because mode I and mode II problems for onedimensional hexagonal quasicrystals are like that for the classical elastic materials, only the anti-plane problem is discussed in this paper. The correctness of the present numerical method is verified through a comparison of the present results and the existing results. And then, the size effects on stress field, stress intensity factor and energy release rate are discussed in detail. The obtained results can provide valuable references for the fracture behavior of quasicrystals.

Title:
Interplay between charge density wave and antiferromagnetic order in GdNiC2
Authors:
Hanasaki, N; Shimomura, S; Mikami, K; Nogami, Y; Nakao, H; Onodera, H Author Full Names: Hanasaki, N.; Shimomura, S.; Mikami, K.; Nogami, Y.; Nakao, H.; Onodera, H.
Source:
PHYSICAL REVIEW B, 95 (8):10.1103/PhysRevB.95.085103 FEB 2 2017
Abstract:
The correlation between the charge density wave (CDW) and f local moments is observed in GdNiC2 by means of x-ray diffraction in a magnetic field. Various kinds of electronic states exist in the magnetic field. The intensity of the CDW peak changes in the successive transitions and the commensurate-incommensurate transition of the CDW takes place as well. The successive transitions are explained in terms of a cooperative effect of the Peierls instability and the spin Friedel oscillation, in which the antiferromagnetic order of the f local moments is coupled to the spin density wave coexisting with the CDW of the conduction electron.

Title:
Effects of oxygen-deficiency on crystal structure, dielectric and ferroelectric properties in Sr5SmTi3+2xNb7-2xO30-x with tungsten bronze structure
Authors:
Deng, BL; Zhu, XL; Liu, XQ; Chen, XM Author Full Names: Deng, Bao Li; Zhu, Xiao Li; Liu, Xiao Qiang; Chen, Xiang Ming
Source:
RSC ADVANCES, 7 (44):27370-27376; 10.1039/c7ra03870d 2017
Abstract:
Oxygen-deficient tungsten bronze ceramics with general formula Sr5SmTi3+ 2xNb7-2xO30-x (x = 0, 0.1, 0.25) are prepared. The effects of oxygen deficiency on the crystal structure, dielectric and ferroelectric properties are investigated. With increasing oxygen deficiency, the crystal structure becomes less stable and the lattice shrinks, while the ferroelectricity is weakened, and the low temperature relaxation enhanced. Commensurate superlattices observed in Sr5SmTi3+ 2xNb7-2xO30-x , corresponding to the onset of the ferroelectric transition as reported previously. In compositions with x = 0.1 and 0.25, two factors that Asite cross occupancies and disturbance of oxygen vacancies on the ferroelectric order are noticed and related to the change from ferroelectric behavior to diffuse one. Three orders of incommensurate superlattice reflections are observed in x = 0.1 and 0.25 compositions. The first-order incommensurate superlattice reflections appear at positions (h + 1/4 - delta, k + 1/4 - delta, l + 1/2), reflecting the common feature in tungsten bronzes with relaxor or diffuse ferroelectric nature. The second-order incommensurate superlattice reflections are observed on the (00l) (l = 0, 1, 2, 3,.) planes around the (h + 1/2, k + 1/2, l) positions, while the third-order incommensurate superlattice reflections are observed on the (00l) (l = 1/2, 3/2,.) planes, by the side of the first-order ones. The appearance of higher-order is believed to reduce the high structural energy induced by the oxygen deficiency.

Update: 7-Jun-2017


Title:
Copper nanocubes on Al65Cu20Fe15 quasicrystalline surface
Authors:
Yadav, TP; Mishra, SS; Srivastava, ON Author Full Names: Yadav, T. P.; Mishra, S. S.; Srivastava, O. N.
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 712 134-138; 10.1016/j.jallcom.2017.04.058 JUL 25 2017
Abstract:
A simple leaching method was developed to synthesize Cu nanocubes having edge length in the range of 50-80 nm on a quasicrystalline surface. The Al65Cu20Fe15(at%) quasicrystalline ribbons (similar to 2 mm wide, 5 cm long and similar to 20 mu m thick) have been synthesized by melt spinning techniques. The copper nanocubes were formed by leaching these quasicrystalline ribbons with a 5 M aqueous solution of NaOH. Leaching was performed at various times ranging from 1 to 8 hours (h). The samples were characterized using x-ray diffraction, scanning and transmission electron microscopy as well as energy-dispersive x-ray spectroscopy which confirm the presence of copper nanocubes on the surface of quasicrystal after 8 h of leaching. (C) 2017 Elsevier B.V. All rights reserved.

Title:
An investigation on selective laser melting of Al-Cu-Fe-Cr quasicrystal: From single layer to multilayers
Authors:
Fu, YQ; Kang, N; Liao, HL; Gao, Y; Coddet, C Author Full Names: Fu, Yingqing; Kang, Nan; Liao, Hanlin; Gao, Yang; Coddet, Christian
Source:
INTERMETALLICS, 86 51-58; 10.1016/j.intermet.2017.03.012 JUL 2017
Abstract:
In this study, the effects of processing parameters on the microstructure of Al-Cu-Fe-Cr quasicrystalline (QC) coatings fabricated by selective laser melting (SLM) are investigated. A qualitative analysis on the XRD patterns indicates that the phase composition for the SLM processed coating mainly consisted of Al-Cu-Fe-Cr quasicrystals and alpha-Al (CuFeCr) solid solution, and with increasing laser energy input or coating thickness, the volume fraction of QC i-Al91Fe4Cr5 reduced and those of QC d-Al65Cu20Fe10Cr5 and crystalline 0-Al2Cu increased. The formation of cracks during the coating building procedure from single layer to multilayers is also discussed. For the coatings with the same layer number, the pores and balling particles diminish as laser power increases, due to the growth of melting degree. At the early stage of fabrication, with increment of layer number (or coating thickness), pores and balling particles decrease considerably because the molten pool solidified more "slowly". However, after the layer number increases continuously from 10 to 20, the porosity no longer decreases, and some big size pores, micro-cracks and fractures appear, especially for the sample obtained at lower laser power. A wavy-like pattern composed chiefly of Al and QC phases, is formed at the interfacial region between substrate and coating due to Marangoni effect. (C) 2017 Elsevier Ltd. All rights reserved.

Title:
Salt fog corrosion behavior in a powder-processed icosahedral-phase-strengthened aluminum alloy
Authors:
Watson, TJ; Gordillo, MA; Ernst, AT; Bedard, BA; Aindow, M Author Full Names: Watson, T. J.; Gordillo, M. A.; Ernst, A. T.; Bedard, B. A.; Aindow, M.
Source:
CORROSION SCIENCE, 121 133-138; 10.1016/j.corsci.2017.03.010 JUN 2017
Abstract:
The pitting corrosion resistance has been evaluated for a powder-processed Al-Cr-Mn-Co-Zr alloy which contains approximate to 35% by volume of an icosahedral quasi-crystalline phase and a little Al9Co2 in an Al matrix. ASTM standard salt fog exposure tests show that the alloy exhibits far lower corrosion pit densities and depths than commercial high-strength aerospace Al alloys under the same conditions. Electron microscopy data show that the salt fog exposure leads to the selective oxidation of the face-centered cubic Al matrix around the other phases, and to the development of a porous outer oxide scale. (C) 2017 Elsevier Ltd. All rights reserved.

Title:
Strain modulated ferromagnetic to antiferromagnetic transition in FeRh/BaTiO3 (001) heterostructures
Authors:
Chen, JH; Ma, J; Zhang, YJ; Bao, SY; Wu, L; Liu, C; Nan, CW Author Full Names: Chen, Jiahui; Ma, Jing; Zhang, Yujun; Bao, Shanyong; Wu, Liang; Liu, Chen; Nan, Ce-Wen
Source:
JOURNAL OF APPLIED PHYSICS, 121 (19):10.1063/1.4983361 MAY 21 2017
Abstract:
We report the elastically induced magnetic phase transition of FeRh thin films on BaTiO3 (001) at the successive phase transitions of BaTiO3, which is accompanied by abrupt variations of magnetization and resistance of FeRh at saturated magnetic fields. In-situ X-ray diffraction at different temperatures reveal that the compressive strains are induced accompanied by the tetragonal to orthorhombic and the orthorhombic to rhombohedral structural phase transition of BaTiO3 during cooling, due to the changes in the lattice constant and domain structure in different phases. The compressive strain further stabilizes the antiferromagnetic phase of FeRh and accounts for the magnetization and resistance changes. Published by AIP Publishing.

Title:
Dimensional Crossover in a Charge Density Wave Material Probed by Angle-Resolved Photoemission Spectroscopy
Authors:
Nicholson, CW; Berthod, C; Puppin, M; Berger, H; Wolf, M; Hoesch, M; Monney, C Author Full Names: Nicholson, C. W.; Berthod, C.; Puppin, M.; Berger, H.; Wolf, M.; Hoesch, M.; Monney, C.
Source:
PHYSICAL REVIEW LETTERS, 118 (20):10.1103/PhysRevLett.118.206401 MAY 18 2017
Abstract:
High-resolution angle-resolved photoemission spectroscopy data reveal evidence of a crossover from one-dimensional (1D) to three-dimensional (3D) behavior in the prototypical charge density wave (CDW) material NbSe3. In the low-temperature 3D regime, gaps in the electronic structure are observed due to two incommensurate CDWs, in agreement with x-ray diffraction and electronic-structure calculations. At higher temperatures we observe a spectral weight depletion that approaches the power-law behavior expected in one dimension. From the warping of the quasi-1D Fermi surface at low temperatures, we extract the energy scale of the dimensional crossover. This is corroborated by a detailed analysis of the density of states, which reveals a change in dimensional behavior dependent on binding energy. Our results offer an important insight into the dimensionality of excitations in quasi-1D materials.

Title:
Effect of Atomic Disorder and Temperature on Incommensurate Helical Spin Waves in the Anderson-Hubbard Model
Authors:
Groshev, AG; Arzhnikov, AK Author Full Names: Groshev, A. G.; Arzhnikov, A. K.
Source:
PHYSICS OF THE SOLID STATE, 59 (5):890-897; 10.1134/S1063783417050146 MAY 2017
Abstract:
Based on the single-band t-t' Anderson-Hubbard model, the effect of disorder on the parameters and ranges of existence of incommensurate helical spin waves is studied. The problem is solved within the functional integration theory in static approximation, taking into account longitudinal fluctuations of the magnetic moment. Magnetic phase diagrams and parameters of incommensurate helical spin waves are obtained as functions of temperatures and electron and impurity concentrations. It is shown that disorder can lead to the first-order transition from the antiferromagnetic phase to the (Q, pi) phase and the metal-dielectric transition from antiferromagnetic metal to antiferromagnetic dielectric far from the half-filled band. The results obtained are used to explain the incommensurate magnetic order observed in cuprates in the overdoped mode.

Update: 1-Jun-2017


Title:
The order-disorder evolution in quasicrystals through phason flips
Authors:
Buganski, I; Chodyn, M; Strzalka, R; Wolny, J Author Full Names: Buganski, Ireneusz; Chodyn, Maciej; Strzalka, Radoslaw; Wolny, Janusz
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 710 92-101; 10.1016/j.jallcom.2017.03.251 JUL 5 2017
Abstract:
The problem of incorporating phason flips in the structural investigation of aperiodic systems is still an open question and a challenge in crystallography. Phasons are understood both as atomic fluctuation and positional disorder of the quasicrystalline lattice. Popular correction to diffraction peaks' intensities takes the form of generalized Debye-Waller factor, assuming Gaussian distribution of fluctuations in the perpendicular space of higher-dimensional periodic lattice. Although proven to work in case of random tiling types of structures recent evidence indicates improper handling of peaks with high perpendicular space scattering vector whenever structure is far from random tiling regime. We introduce the concept of a series expansion of the characteristic function of the statistical distribution to properly correct the peaks' intensities with respect to phasonic fluctuations. Calculations are performed upon Penrose tiling. Such approximation of the structure factor works correctly even in cases for which the Debye-Waller correction fails. Even more we investigate transition to random tiling through phason flips by means of the statistical approach which results in interesting scaling properties (ordered -> disordered -> random -> amorphous structure). (C) 2017 Elsevier B.V. All rights reserved.

Title:
Three-dimensional exact electric-elastic analysis of a multilayered two-dimensional decagonal quasicrystal plate subjected to patch loading
Authors:
Yang, LZ; Li, Y; Gao, Y; Pan, E; Waksmanski, N Author Full Names: Yang, Lianzhi; Li, Yang; Gao, Yang; Pan, Ernian; Waksmanski, Natalie
Source:
COMPOSITE STRUCTURES, 171 198-216; 10.1016/j.compstruct.2017.02.036 JUL 1 2017
Abstract:
An exact electric-elastic analysis of a multilayered two-dimensional decagonal quasicrystal plate subjected to patch loading with simply supported boundary conditions is presented. The pseudo-Stroh formalism and propagator matrix method are used to obtain the exact three-dimensional mechanical behaviors of the plate. By expressing the patch loading in the form of a double Fourier series expansion an exact closed-form solution with a concise and elegant expression is deduced. Three different kinds of patch surface loadings are applied to the surface of the plate and the response of the plate is investigated. Comprehensive numerical results are shown for a sandwich plate subjected to the three patch loadings with two different stacking sequences. The results show that the stacking sequences, patch loading areas, and patch loading types have a great influence on the stress, displacement and electric components of the plate. Also, different coupling constants between the phonon and phason fields will influence the physical quantities. The useful features observed from numerical results can be used in the design of composite laminates made of two-dimensional piezoelectric quasicrystals. The numerical results can also serve as a reference in convergence studies of other numerical methods and for verification of existing or future plate theories. (C) 2017 Elsevier Ltd. All rights reserved.

Title:
Non-close-packed three-dimensional quasicrystals
Authors:
Damasceno, PF; Glotzer, SC; Engel, M Author Full Names: Damasceno, Pablo F.; Glotzer, Sharon C.; Engel, Michael
Source:
JOURNAL OF PHYSICS-CONDENSED MATTER, 29 (23):10.1088/1361-648X/aa6cc1 JUN 14 2017
Abstract:
Quasicrystals are frequently encountered in condensed matter. They are important candidates for equilibrium phases from the atomic scale to the nanoscale. Here, we investigate the computational self-assembly of four quasicrystals in a single model system of identical particles interacting with a tunable isotropic pair potential. We reproduce a known icosahedral quasicrystal and report a decagonal quasicrystal, a dodecagonal quasicrystal, and an octagonal quasicrystal. The quasicrystals have low coordination number or occur in systems with mesoscale density variations. We also report a network gel phase.

Title:
Exchange bias and strain effect co-modulated magnetic symmetry in La0.6Sr0.4MnO3/orthorhombic-YMnO3 multiferroic heterostructures
Authors:
Zheng, DX; Gong, JL; Jin, C; Li, P; Feng, LF; Bai, HL Author Full Names: Zheng, Dongxing; Gong, Junlu; Jin, Chao; Li, Peng; Feng, Liefeng; Bai, Haili
Source:
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50 (21):10.1088/1361-6463/aa69ab JUN 1 2017
Abstract:
The exchange bias and strain effect co-modulated magnetic symmetry in all oxide La0.6Sr0.4MnO3 (LSMO) and orthorhombic YMnO3 (YMO) multiferroic heterostructures were studied. Because of the lattice mismatch between the LSMO and YMO layers, the LSMO layer exhibits a 90 degrees rotation growth on the YMO layer. The strain induced growth not only leads to a 90 degrees phase shift in the anisotropic magnetoresistance (AMR) curves, but also brings a two-fold symmetric magnetoelastic coupling energy along the LSMO [1 1 0] direction. With the incorporation of magnetoelastic coupling energy and exchange coupling energy, the exchange bias induced torque shows a phase shift and causes the asymmetry of the peak position and value in the AMR curves. This work illustrates a modulated magnetic symmetry in ferromagnetic/multiferroic systems by interfacial exchange coupling and strain effect, which will benefit the design of magnetoelectric devices.

Title:
Influence of Cr on local order and dynamic properties of liquid and undercooled Al-Zn alloys
Authors:
Pasturel, A; Jakse, N Author Full Names: Pasturel, A.; Jakse, N.
Source:
JOURNAL OF CHEMICAL PHYSICS, 146 (18):10.1063/1.4982887 MAY 14 2017
Abstract:
Using ab initio molecular dynamics, we present a systematic study of structural and transport properties of liquid Al90Zn10 and Al83Zn10Cr7 alloys. In the liquid phase, we find that Cr additions promote the formation of a heterogeneous local ordering characterized by a strong five-fold symmetry (icosahedral short-range order (ISRO)) around Cr atoms. In the undercooled phase, we observe the extension of ISRO to icosahedral medium-range order (IMRO) length scale referring to Cr atoms. In examining dynamic properties, we show that this Cr induced structural heterogeneity leads to a substantial decoupling of Cr diffusion from the diffusion of Al and Zn components by a factor of 3 at 1000 K, the liquidus temperature. Below this temperature, the formation of IMRO gives rise to a non-Arrhenian temperature dependence of diffusivity and viscosity, a breakdown of the Stokes-Einstein relation, as well as the onset of dynamic heterogeneities. Using the isoconfigurational ensemble method, we evidence that the structural origin of dynamics heterogeneities is clearly related to IMRO. Finally we discuss the role of IMRO in a quasicrystal-enhanced nucleation mechanism discovered recently in Al-Zn-Cr alloys. Published by AIP Publishing.

Title:
Evidence of cross-cutting and redox reaction in Khatyrka meteorite reveals metallic-Al minerals formed in outer space
Authors:
Lin, C; Hollister, LS; MacPherson, GJ; Bindi, L; Ma, C; Andronicos, CL; Steinhardt, PJ Author Full Names: Lin, Chaney; Hollister, Lincoln S.; MacPherson, Glenn J.; Bindi, Luca; Ma, Chi; Andronicos, Christopher L.; Steinhardt, Paul J.
Source:
SCIENTIFIC REPORTS, 7 10.1038/s41598-017-01445-5 MAY 9 2017
Abstract:
We report on a fragment of the quasicrystal-bearing CV3 carbonaceous chondrite Khatyrka recovered from fine-grained, clay-rich sediments in the Koryak Mountains, Chukotka (Russia). We show higher melting-point silicate glass cross-cutting lower melting-point Al-Cu-Fe alloys, as well as unambiguous evidence of a reduction-oxidation reaction history between Al-Cu-Fe alloys and silicate melt. The redox reactions involve reduction of FeO and SiO2 to Fe and Fe-Si metal, and oxidation of metallic Al to Al2O3, occurring where silicate melt was in contact with Al-Cu-Fe alloys. In the reaction zone, there are metallic Fe and Fe-Si beads, aluminous spinel rinds on the Al-Cu-Fe alloys, and Al2O3 enrichment in the silicate melt surrounding the alloys. From this and other evidence, we demonstrate that Khatyrka must have experienced at least two distinct events: first, an event as early as 4.564 Ga in which the first Al-Cu-Fe alloys formed; and, second, a more recent impact-induced shock in space that led to transformations of and reactions between the alloys and the meteorite matrix. The new evidence firmly establishes that the Al-Cu-Fe alloys (including quasicrystals) formed in outer space in a complex, multi-stage process.

Title:
Competing Phases Involving Spin-State and Ligand Structural Orderings in a Multistable Two-Dimensional Spin Crossover Coordination Polymer
Authors:
Zhang, DP; Trzop, E; Valverde-Munoz, FJ; Pineiro-Lopez, L; Munoz, MC; Collet, E; Real, JA Author Full Names: Zhang, Daopeng; Trzop, Elzbieta; Valverde-Munoz, Francisco J.; Pineiro-Lopez, Lucia; Munoz, M. Carmen; Collet, Eric; Real, Jose A.
Source:
CRYSTAL GROWTH & DESIGN, 17 (5):2736-2745; 10.1021/acs.cgd.7b00218 MAY 2017
Abstract:
Competition between spin-crossover and structural ligand ordering is identified as responsible for multistability and generation of six different phases in a rigid two-dimensional coordination polymer formulated {Fe-II[Hg-II(SCN)(3)](2) mu-(4,4'-bipy)(2)}(n) (1) (4,4'-bipy = 4,4'-bipyridine). The structure of 1 consists of infinite linear [Fe(mu-4,4'-bipy)](n)(2n+) chains linked by in situ formed {[Hg-II(SCN)(3)](2)(mu-4,4'-bipy)}(2n-) anionic dimers. The thermal dependence of the high-spin fraction, his, features four magnetic phases defined by steps following the sequence gamma(HS) = 1 (phase 1) <-> gamma(HS) = 1/2 (phase 2) <-> gamma(HS) approximate to 1/3 (phase 3) <-> gamma(HS) = 0 (phase 4) These four magnetic states are consistent with structural ordering stemming from the different commensurate or incommensurate high and low-spin populations [HS] <-> [HS:LS], <-> approximate to [HS:2LS] <-> [LS1] inferred from single crystal-analysis. Furthermore, two additional phases are generated at low temperature. One, LS2 (gamma(HS) = 0, phase 5); is due to spontaneous symmetry breaking of the : LS-1 state below 85 K The other results from irradiating the low-temperature-LS2 Phase at 15 K with red light to photogenerate a HS phase of low symmetry (HS*) (gamma(HS) = 1, phase 6). Detailed structural studies of the six phases-unravd the pivotal role-played by the internal dihedral angle of the 4,4'-bipy ligands in the microscopic. mechanism responsible for multistability and multistep behavior in 1.

Title:
Theory of charge density wave depinning by electromechanical effect
Authors:
Quemerais, P Author Full Names: Quemerais, P.
Source:
EPL, 117 (5):10.1209/0295-5075/117/57004 MAR 2017
Abstract:
We discuss the first theory for the depinning of low-dimensional, incommensurate, charge density waves (CDWs) in the strong electron-phonon (e-p) regime. Arguing that most real CDWs systems invariably develop a gigantic dielectric constant (GDC) at very low frequencies, we propose an electromechanical mechanism which is based on a local field effect. At zero electric field and large enough e-p coupling the structures are naturally pinned by the lattice due to its discreteness, and develop modulation functions which are characterized by discontinuities. When the electric field is turned on, we show that it exists a finite threshold value for the electric field above which the discontinuities of the modulation functions vanish due to CDW deformation. The CDW is then free to move. The signature of this pinning/depinning transition as a function of the increasing electric field can be directly observed in the phonon spectrum by using inelastic neutrons or X-rays experiments. Copyright (C) EPLA, 2017

Update: 25-May-2017


Title:
Mechanical alloying as a solid state route for fabrication of Al-Cu-M(=Fe, Cr) quasicrystalline phases
Authors:
Salimon, AI; Shevchukov, AP; Stepashkin, AA; Tcherdyntsev, VV; Olifirov, LK; Kaloshkin, SD Author Full Names: Salimon, A. I.; Shevchukov, A. P.; Stepashkin, A. A.; Tcherdyntsev, V. V.; Olifirov, L. K.; Kaloshkin, S. D.
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 707 315-320; 10.1016/j.jallcom.2016.11.173 JUN 15 2017
Abstract:
Almost single phase quasicrystalline powders consisting of icosahedral Al65Cu23Fe12 and decagonal Al73Cu11Cr16 phases were produced by mechanical alloying (MA) and subsequent heat-treatment. Microstructure, particle size distribution, chemical and phase composition of crystalline powder precursors forming under MA from elemental powders of Al, Cu, Fe and Cr were investigated. Phase transformations leading to formation of quasicrystals during heating of precursors were determined by differential thermal analysis and X-ray diffraction. The growth of quasicrystalline grains studied by SEM is discussed. (C) 2016 Elsevier B.V. All rights reserved.

Title:
Effect of Cr addition on the formation of the decagonal quasicrystalline phase of a rapidly solidified Al-Ni-Co alloy
Authors:
Wolf, W; Sitta, BO; Martini, LM; Jorge, AM; Bolfarini, C; Kiminami, CS; Botta, WJ Author Full Names: Wolf, W.; Sitta, B. O.; Martini, L. M.; Jorge, A. M., Jr.; Bolfarini, C.; Kiminami, C. S.; Botta, W. J.
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 707 41-45; 10.1016/j.jallcom.2016.10.050 JUN 15 2017
Abstract:
The influence of Cr addition in a rapidly solidified Al-Ni-Co alloy was investigated. Melt spun samples of atomic composition Al71Ni20Co9, Al72Ni19Co7Cr2 and Al72Ni20Co5Cr3 were studied by X-ray diffraction and transmission electron microscopy. Aiming to develop quasicrystalline compositions enriched in corrosion resistant elements such as Cr and Ni this work presents, for the first time, the effect of Cr addition on the quasicrystalline phase formation of a high-Ni Al-Ni-Co rapidly solidified alloy chosen to be within the range of formation of the decagonal quasicrystalline phase observed in this ternary system. The composition of the quaternary alloys was chosen by reducing the Co content in favor of Cr on the ternary alloy and keeping the average valence electron per atom (e/a) around 1.86. The phase constitution of the ternary alloy consisted of the decagonal phase along with two intermetallic phases, Al3Ni and Al3Ni2. The addition of Cr resulted in the formation of a second quasicrystalline decagonal phase, rich in Cr. This was due to the low Cr solubility on the ternary Al-Ni-Co decagonal and intermetallic phases, which rejected Cr and resulted on the formation of the Cr-rich quasicrystal. (C) 2016 Elsevier B.V. All rights reserved.

Title:
Characterization of nano-quasicrystal-formation in correlation to the local structure in Zr-based metallic glasses containing Pd
Authors:
Saida, J; Yamada, R; Kozikowski, P; Imafuku, M; Sato, S; Ohnuma, M Author Full Names: Saida, Junji; Yamada, Rui; Kozikowski, Pawel; Imafuku, Muneyuki; Sato, Shigeo; Ohnuma, Masato
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 707 46-50; 10.1016/j.jallcom.2016.10.270 JUN 15 2017
Abstract:
The effect of a noble metal (Pd) on the local atomic structure of the glassy state and the transformation behavior of quasicrystal (QC) precipitation in Zr-70(Cu and Ni)(30-x)Pd-x (x = 0, 5, 10, 20) alloys were investigated. A QC phase precipitates in Zr-Cu glassy alloys at Pd concentrations of 5-20 at.% and in Zr-Ni glassy alloys at Pd concentrations of 10-20 at.%. The radial distribution function (RDF) indicates a change in the local atomic structure upon the addition of Pd. The QC phase is abruptly formed from the glassy structure above a certain temperature. The activation energy for nucleation is much larger than that for the precipitation of conventional intermetallic compounds. The QC growth is suddenly suppressed when their diameter reaches approximately 20 nm. The cooperative motion of icosahedral clusters as the precipitation mechanism was discussed. It was assumed that QC nucleus has a Zr-centered icosahedral medium-range order (MRO) as its core, and it grows by the aggregation of surrounding small icosahedral clusters. Noble metals might play a role of stabilizing the individual Zr-centered icosahedral MROs. (C) 2016 Elsevier B.V. All rights reserved.

Title:
On the lubricity of transition metal dichalcogenides: an ab initio study
Authors:
Irving, BJ; Nicolini, P; Polcar, T Author Full Names: Irving, Benjamin J.; Nicolini, Paolo; Polcar, Tomas
Source:
NANOSCALE, 9 (17):5597-5607; 10.1039/c7nr00925a MAY 7 2017
Abstract:
Owing to specific characteristics engendered by their lamellar structures, transition metal dichalcogenides are posited as being some of the best dry lubricants available. Herein, we report a density functional investigation into the sliding properties and associated phenomena of these materials. Calculated potential energy and charge transfer profiles are used to highlight the dependence of shear strength on chemical composition and bilayer orientation (sliding direction). Furthermore, our calculations underscore the intrinsic relationship between incommensurate crystals and the oft-touted superlubric behaviour of molybdenum disulfide.

Title:
Domain state of the axial next-nearest-neighbor Ising model in two dimensions
Authors:
Matsubara, F; Shirakura, T; Suzuki, N Author Full Names: Matsubara, Fumitaka; Shirakura, Takayuki; Suzuki, Nobuo
Source:
PHYSICAL REVIEW B, 95 (17):10.1103/PhysRevB.95.174409 MAY 5 2017
Abstract:
We have examined the spin ordering of an axial next-nearest-neighbor Ising model in two dimensions (2D) near above the antiphase (< 2 > phase). We considered an N-R-replica system and calculated an overlap function qm between different replicas, having used a cluster heat bath Monte Carlo method. We determined transition temperature between the < 2 > phase and a floating incommensurate (IC) phase as T-C2/J = 0.89 +/- 0.01 with frustration ratio k(= -J(2)/J(1)) = 0.6. We found that the spin state at T greater than or similar to T-C2 may be called a domain state, because the spin structure is characterized by a sequentially arranged four types of domains with different < 2 > structures. In the domain state, the 2D XY symmetry of the spin correlation in the IC phase weakly breaks, and the diversity of the spin arrangement increases as T -> T-C2. The Binder ratio gL exhibits a depression at T similar to T-C2 and the quasiperiodic spin structure, which is realized in the IC phase, becomes diverse at T greater than or similar to T-C2. We discussed that the domain state is stable against the thermal fluctuation which brings a two-stage development of the spin structure at low temperatures.

Title:
NMR determination of an incommensurate helical antiferromagnetic structure in EuCo2As2
Authors:
Ding, QP; Higa, N; Sangeetha, NS; Johnston, DC; Furukawa, Y Author Full Names: Ding, Q. -P.; Higa, N.; Sangeetha, N. S.; Johnston, D. C.; Furukawa, Y.
Source:
PHYSICAL REVIEW B, 95 (18):10.1103/PhysRevB.95.184404 MAY 5 2017
Abstract:
We report Eu-153, As-75, and Co-59 nuclear magnetic resonance (NMR) results on EuCo2As2 single crystal. Observations of Eu-153 and As-75 NMR spectra in zero magnetic field at 4.3 K below an antiferromagnetic (AFM) ordering temperature T-N = 45 K and its external magnetic field dependence clearly evidence an incommensurate helical AFM structure in EuCo2As2. Furthermore, based on Co-59 NMR data in both the paramagnetic and the incommensurate AFM states, we have determined the model-independent value of the AFM propagation vector k = (0,0,0.73 +/- 0.07)2 pi/c, where c is the c lattice parameter. Thus the incommensurate helical AFM state was characterized by only NMR data with model-independent analyses, showing NMR to be a unique tool for determination of the spin structure in incommensurate helical AFMs.

Title:
The interaction between a screw dislocation and a wedge-shaped crack in one-dimensional hexagonal piezoelectric quasicrystals
Authors:
Jiang, LJ; Liu, GT Author Full Names: Jiang, Li-Juan; Liu, Guan-Ting
Source:
CHINESE PHYSICS B, 26 (4):10.1088/1674-1056/26/4/044601 APR 2017
Abstract:
Based on the fundamental equations of piezoelasticity of quasicrystal material, we investigated the interaction between a screw dislocation and a wedge-shaped crack in the piezoelectricity of one-dimensional hexagonal quasicrystals. Explicit analytical solutions are obtained for stress and electric displacement intensity factors of the crack, as well as the force on dislocation. The derivation is based on the conformal mapping method and the perturbation technique. The influences of the wedge angle and dislocation location on the image force are also discussed. The results obtained in this paper can be fully reduced to some special cases already available or deriving new ones.

Update: 18-May-2017


Title:
Nucleation of recrystallized magnesium grains over quasicrystalline phase during severe plastic deformation of a Mg-Zn-Y alloy at room temperature
Authors:
Singh, A; Basha, DA; Somekawa, H; Tsuchiya, K Author Full Names: Singh, Alok; Basha, Dudekula Aithaf; Somekawa, Hidetoshi; Tsuchiya, Koichi
Source:
SCRIPTA MATERIALIA, 134 80-84; 10.1016/j.scriptamat.2017.02.039 JUN 2017
Abstract:
We show by high pressure torsion at room temperature and transmission electron microscopy that nucleation of recrystallized alpha-Mg grains occurs preferentially over quasicrystalline i-phase particles at an early stage of recrystallization in a Mg-3.0Zn-0.5Y (at%) alloy. alpha-Mg grains nucleated on i-phase surfaces by torsional rotation N = 1/2 (at 5GPa pressure), and show definite orientation relationships with the i-phase. These orientation relationships are asymmetrical variations of those reported for as-cast and extruded alloys. The nucleated grains show a planar interface with the i-phase and are often faceted as they grow into a yet unrecrystallized matrix. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Title:
Effects of grain boundaries and defects on anisotropic magnon transport in textured Sr14Cu24O41
Authors:
Chen, X; Jarvis, K; Sullivan, S; Li, YT; Zhou, JS; Shi, L Author Full Names: Chen, Xi; Jarvis, Karalee; Sullivan, Sean; Li, Yutao; Zhou, Jianshi; Shi, Li
Source:
PHYSICAL REVIEW B, 95 (14):10.1103/PhysRevB.95.144310 APR 27 2017
Abstract:
The strong spin-spin exchange interaction in some low-dimensional magnetic materials can give rise to a high group velocity and thermal conductivity contribution from magnons. Examples are the incommensurate layered compounds (Sr,Ca,La)(14)Cu24O41. The effects of grain boundaries and defects on quasi-one-dimensional magnon transport in these compounds are not well understood. Here we report the microstructural and anisotropic thermal transport properties of textured Sr14Cu24O41, which is prepared by solid-state reaction followed by spark plasma sintering. Transmission electron microscopy clearly reveals nanolayered grains and the presence of dislocations and planar defects. The thermal conductivity contribution and mean free paths of magnons in the textured samples are evaluated with the use of a kinetic model for one-dimensional magnon transport and found to be suppressed significantly compared to single crystals at low temperatures. The experimental results can be explained by a one-dimensional magnon-defect scattering model, provided that the magnon-grain boundary scattering mean free path in the anisotropic magnetic structure is smaller than the average length of these nanolayers along the c axis. The finding suggests low transmission coefficients for energy-carrying magnons across grain boundaries.

Title:
Tuning the competing phases of bilayer ruthenate Ca3Ru2O7 via dilute Mn impurities and magnetic field
Authors:
Zhu, M; Peng, J; Tian, W; Hong, T; Mao, ZQ; Ke, X Author Full Names: Zhu, M.; Peng, J.; Tian, W.; Hong, T.; Mao, Z. Q.; Ke, X.
Source:
PHYSICAL REVIEW B, 95 (14):10.1103/PhysRevB.95.144426 APR 21 2017
Abstract:
We have systematically investigated the evolution of the magnetic structure of the bilayer ruthenate Ca-3(Ru1-xMnx)(2)O-7 induced uponMndoping. For 0 < x <= 0.03, thematerials exhibit the same spin structure as that of the parent compound at low temperature, while an incommensurate cycloidal magnetic structure emerges at T slightly above the metal-insulator transition (MIT) temperature (T-MIT). In contrast, for x >= 0.04 the ground state becomes a G-type antiferromagnetic Mott insulator. Furthermore, we have observed magnetic-field-induced transitions in Ca-3(Ru0.96Mn0.04)(2)O-7, which is positioned at the phase boundary. Below T-MIT, the magnetic transition is accompanied by a structural transition, as well as a dramatic change in the electronic properties from a Mott insulator to a localized phase. On the contrary, an incommensurate-to-commensurate spin structure transition is observed for T-MIT < T < T-ICM. Our results suggest strong competing magnetic tendencies in this bilayer ruthenate system that are very susceptible to 3d transition-metal substitution and magnetic field.

Title:
Kitaev-Heisenberg model in a magnetic field: Order-by-disorder and commensurate-incommensurate transitions
Authors:
Chern, GW; Sizyuk, Y; Price, C; Perkins, NB Author Full Names: Chern, Gia-Wei; Sizyuk, Yuriy; Price, Craig; Perkins, Natalia B.
Source:
PHYSICAL REVIEW B, 95 (14):10.1103/PhysRevB.95.144427 APR 21 2017
Abstract:
We present a theoretical study of field-induced magnetic phases in the honeycomb Kitaev-Heisenberg model, which is believed to describe the essential physics of Mott insulators with strong spin-orbit coupling such as A(2)IrO(3) and alpha-RuCl3. We obtain a rich finite temperature phase diagram in which the competition between the Zeeman coupling and thermal fluctuations gives rise to both collinear zigzag phases and noncoplanar magnetic orders. Our large-scale classical Monte Carlo simulations also unveil intriguing commensurate-incommensurate transitions and multiple-Q incommensurate phases at high field. Experimental implications are also discussed.

Title:
Field-induced metastability of the modulation wave vector in a magnetic soliton lattice
Authors:
Zhu, M; Peng, J; Hong, T; Prokes, K; Zou, T; Mao, ZQ; Ke, X Author Full Names: Zhu, M.; Peng, J.; Hong, T.; Prokes, K.; Zou, T.; Mao, Z. Q.; Ke, X.
Source:
PHYSICAL REVIEW B, 95 (13):10.1103/PhysRevB.95.134429 APR 19 2017
Abstract:
We present magnetic-field-induced metastability of the magnetic soliton lattice in a bilayer ruthenate Ca-3(Ru1-xFex)(2)O-7(x = 0.05) through single-crystal neutron diffraction study. We show that the incommensurability of the modulation wave vector at zero field strongly depends on the history of magnetic field at low temperature, and that the equilibrium ground state can be achieved by warming above a characteristic temperature Tg similar to 37 K. We suggest that such metastability might be associated with the domain wall pinning by the magnetic Fe dopants.

Title:
Incommensurate magnetic order in a quasicubic structure of the double-perovskite compound Sr2NiIrO6
Authors:
Rolfs, K; Toth, S; Pomjakushina, E; Adroja, DT; Khalyavin, D; Conder, K Author Full Names: Rolfs, K.; Toth, S.; Pomjakushina, E.; Adroja, D. T.; Khalyavin, D.; Conder, K.
Source:
PHYSICAL REVIEW B, 95 (14):10.1103/PhysRevB.95.140403 APR 10 2017
Abstract:
In Sr2NiIrO6, a metastable compound, the magnetic structure could be elucidated. The magnetic susceptibility data of the compound suggests a three-dimensional Heisenberg behavior. Moreover, neutron diffraction reveals a novel incommensurate magnetic order, requiring exchange interactions beyond second neighbor to stabilize this phase. An incommensurate propagation vector of k = (0, k, k) with k = 0.356 was observed in such a pseudocubic system. This can be an example of how to induce an incommensurate ground state and a possible type-II multiferroicity in double perovskites.

Title:
Emergent incommensurate correlations in frustrated ferromagnetic spin-1 chains
Authors:
Lee, HJ; Choi, M; Jeon, GS Author Full Names: Lee, Hyeong Jun; Choi, MooYoung; Jeon, Gun Sang
Source:
PHYSICAL REVIEW B, 95 (2):10.1103/PhysRevB.95.024424 JAN 23 2017
Abstract:
We study frustrated ferromagnetic spin-1 chains, where the ferromagnetic nearest-neighbor coupling competes with the antiferromagnetic next-nearest-neighbor coupling. We use the density-matrix renormalization group to obtain the ground states. Through the analysis of spin-spin correlations we identify the double Haldane phase as well as the ferromagnetic phase. It is shown that the ferromagnetic coupling leads to incommensurate correlations in the double Haldane phase. Such short-range correlations transform continuously into the ferromagnetic instability at the transition to the ferromagnetic phase. We also compare the results with the spin-1/2 and classical spin systems and discuss the string orders in the system.

Update: 10-May-2017


Title:
Formation of a quasicrystalline phase in Al-Mn base alloys cast at intermediate cooling rates
Authors:
Stan-Glowinska, K; Rogal, L; Goral, A; Wierzbicka-Miernik, A; Wojewoda-Budka, J; Schell, N; Litynska-Dobrzynska, L Author Full Names: Stan-Glowinska, Katarzyna; Rogal, Lukasz; Goral, Anna; Wierzbicka-Miernik, Anna; Wojewoda-Budka, Joanna; Schell, Norbert; Litynska-Dobrzynska, Lidia
Source:
JOURNAL OF MATERIALS SCIENCE, 52 (13):7794-7807; 10.1007/s10853-017-1011-z JUL 2017
Abstract:
Al-rich 94Al-6Mn and 94Al-4Mn-2Fe alloys were suction-cast to evaluate the feasibility of obtaining bulk quasicrystal-strengthened Al-alloys at intermediate cooling rates alloyed with non-toxic, easily accessible and affordable additions. The influence of different cooling rates on the potential formation of a quasicrystalline phase was examined by means of scanning and transmission electron microscopy, X-ray diffraction and differential scanning calorimetry. Increased cooling rates in the thinnest castings entailed a change in sample phase composition. The highest cooling rates turned out to be insufficient to form an icosahedral quasicrystalline phase (I-phase) in the binary alloy. Instead, an orthorhombic approximant phase occurred (L-phase). The addition of Fe to the 94Al-6Mn binary alloy enhanced the formation of a quasicrystalline phase. At intermediate cooling rates of 10(2)-10(3) K/s, various metastable phases were formed, including decagonal and icosahedral quasicrystals and their approximants. Rods (1 mm in diameter) composed of I-phase particles embedded in Al matrix exhibited a hardness of 1.5 GPa, much higher than the 1.1 GPa of 94Al-6Mn.

Title:
Magnetic texturing due to the partial ordering of Fe+3 and Cu+2 in NdBaCuFeO5
Authors:
Pissas, M Author Full Names: Pissas, M.
Source:
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 432 224-230; 10.1016/j.jmmm.2017.01.083 JUN 15 2017
Abstract:
The crystal and magnetic structure of the oxygen deficient double perovskite NdBaCuFeO5 was studied, using neutron powder diffraction data. The structure was refined from neutron powder diffraction data using the space groups P4/ mmm and P4mm. For 2 K <= T <= T-N2 = 260 K three families of magnetic Bragg peaks exist. These peaks can be indexed with commensurate propagation vectors k(1) = [1/2 1/2 1/2 ], k(2) = [1/2 1/2 0] and the incommensurate k(3) = [1/2 1/2 0.4] Above T-N2 only magnetic Bragg peaks originated from k(1) and k(2) propagation, were observed. The incommensurate magnetic structure can be attributed to a circular inclined spiral ordering as in YBaCuFeO5 compound. (C)2017 Elsevier B. V. All rights reserved.

Title:
Hyperuniformity variation with quasicrystal local isomorphism class
Authors:
Lin, C; Steinhardt, PJ; Torquato, S Author Full Names: Lin, C.; Steinhardt, P. J.; Torquato, S.
Source:
JOURNAL OF PHYSICS-CONDENSED MATTER, 29 (20):10.1088/1361-648X/aa6944 MAY 24 2017
Abstract:
Hyperuniformity is the suppression of long-wavelength density fluctuations, relative to typical structurally disordered systems. In this paper, we examine how the degree of hyperuniformity [(Lambda) over bar (infinity)] in quasicrystals depends on the local isomorphism class. By studying the continuum of pentagonal quasicrystal tilings obtained by direct projection from a five-dimensional hypercubic lattice, we find that (Lambda) over bar (infinity) is dominantly determined by the local distribution of vertex environments (e.g. as measured by Voronoi cells) but also exhibits a non-negligible dependence on the restorability. We show that the highest degree of hyperuniformity [smallest (Lambda) over bar (infinity)] corresponds to the Penrose local isomorphism class. The difference in the degree of hyperuniformity is expected to affect physical characteristics, such as transport properties.

Title:
Structure and magnetism in the bond-frustrated spinel ZnCr2Se4
Authors:
Zajdel, P; Li, WY; van Beek, W; Lappas, A; Ziolkowska, A; Jaskiewicz, S; Stock, C; Green, MA Author Full Names: Zajdel, P.; Li, W. -Y.; van Beek, W.; Lappas, A.; Ziolkowska, A.; Jaskiewicz, S.; Stock, C.; Green, M. A.
Source:
PHYSICAL REVIEW B, 95 (13):10.1103/PhysRevB.95.134401 APR 3 2017
Abstract:
The crystal and magnetic structures of stoichiometric ZnCr2Se4 have been investigated using synchrotron x-ray and neutron powder diffraction, muon spin relaxation (mu SR), and inelastic neutron scattering. Synchrotron x-ray diffraction shows a spin-lattice distortion from the cubic Fd (3) over barm spinel to a tetragonal I4(1)/amd lattice below T-N = 21 K, where powder neutron diffraction confirms the formation of a helical magnetic structure with magnetic moment of 3.04( 3) mu(B) at 1.5 K, close to that expected for high-spin Cr3+. mu SR measurements show prominent local spin correlations that are established at temperatures considerably higher (< 100 K) than the onset of long-range magnetic order. The stretched exponential nature of the relaxation in the local spin-correlation regime suggests a wide distribution of depolarizing fields. Below T-N, unusually fast (> 100 mu s(-1)) muon relaxation rates are suggestive of rapid site hopping of the muons in static field. Inelastic neutron scattering measurements show a gapless mode at an incommensurate propagation vector of k = [000.4648( 2)] in the low-temperature magnetic ordered phase that extends to 0.8 meV. The dispersion is modeled by a two-parameter Hamiltonian, containing ferromagnetic nearest-neighbor and antiferromagnetic next-nearest-neighbor interactions with a J(nnn)/J(nn) = -0.337.

Title:
Enhancement of Mechanical Properties of Aluminum and 2124 Aluminum Alloy by the Addition of Quasicrystalline Phases
Authors:
Wolf, W; Aliaga, LCR; Travessa, DN; Afonso, CRM; Bolfarini, C; Kiminami, CS; Botta, WJ Author Full Names: Wolf, Witor; Rodriguez Aliaga, Luis Cesar; Travessa, Dilermando Nagle; Moreira Afonso, Conrado Ramos; Bolfarini, Claudemiro; Kiminami, Claudio Shyinti; Botta, Walter Jose
Source:
MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, 19 74-79; 1 10.1590/1980-5373-MR-2016-0088 DEC 2016
Abstract:
A structural and mechanical characterization of pure aluminum and 2124 T6 aluminum alloy reinforced with quasicrystalline phases of composition Al65Cu20Fe15 and Al70.5Pd21Mn8.5 (% at.) were performed. The quasicrystalline phases were synthesized by arc melting and then milled to produce powder of the alloys, which were then mechanical mixed with the starting powders of aluminum and 2124 aluminum alloy. The composites were produced by hot extrusion of a mechanical mixture containing 20% (% wt.) of the reinforcing phases on the metallic matrix. The structural characterization of the composites was carried out by X- ray diffraction, scanning electron microscopy and transmission electron microscopy. Mechanical characterization was carried out by Vickers hardness measurements and torsion tests at room temperature. The pure aluminum/ quasicrystal composite showed the presence of the same phases from the starting powder mixture while for the 2124 aluminum alloy/Al65Cu20Fe15 the quasicrystalline phase transformed to the tetragonal w-Al7Cu2 Fe during the solution heat treatment. Mechanical strength of the composites presented a substantial increase in comparison to the original matrix metal. While the equivalent ultimate tensile strength of the Al/ quasicrystal composites reached values up to 215MPa and Vickers hardness up to 60HV, the 2124/ quasicrystal composites reached values up to 670MPa and Vickers hardness up to 190HV.

Update: 4-May-2017


Title:
Incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)(2)
Authors:
Bolotina, NB; Gavryushkin, PN; Korsakov, AV; Rashchenko, SV; Seryotkin, YV; Golovin, AV; Moine, BN; Zaitsev, AN; Litasov, KD Author Full Names: Bolotina, Nadezhda B.; Gavryushkin, Pavel N.; Korsakov, Andrey V.; Rashchenko, Sergey V.; Seryotkin, Yurii V.; Golovin, Alexander V.; Moine, Bertrand N.; Zaitsev, Anatoly N.; Litasov, Konstantin D.
Source:
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 73 276-284; SI 10.1107/S2052520616020680 2 APR 2017
Abstract:
The incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)(2) has been first determined in the (3 + 1)- dimensional symmetry group Cmcm(alpha 00)00s with modulation vector q = 0.383a*. Unit-*cell* values are a = 5.062 (1), b = 8.790 (1), c = 12.744 (1) angstrom. Three orthorhombic components are related by threefold rotation about [001]. Discontinuous crenel functions are used to describe the occupation modulation of Ca and some CO3 groups. The strong displacive modulation of the O atoms in vertexes of such CO3 groups is described using x- harmonics in crenel intervals. The Na, K atoms occupy mixed sites whose occupation modulation is described in two ways using either complementary harmonic functions or crenels. The nyerereite structure has been compared both with the commensurately modulated structure of K-free Na2Ca(CO3)(2) and with the widely known incommensurately modulated structure of gamma-Na2CO3.

Title:
IN SITU TEM STUDY OF PRECIPITATION IN A QUASICRYSTAL-STRENGTHENED Al-ALLOY
Authors:
Boncina, T; Zupanic, F Author Full Names: Boncina, T.; Zupanic, F.
Source:
ARCHIVES OF METALLURGY AND MATERIALS, 62 (1):5-9; 10.1515/amm-2017-0001 2017
Abstract:
Precipitation kinetics and mechanisms within an Al-Mn-Be-Cu quasicrystal strengthened alloy at 300 degrees C were studied using in-situ transmission electron microscopy. The alloy was cast into a copper mould. Quasicrystalline precipitates formed throughout the Al-rich solid solution, whilst heterogeneous formations of Al2Cu and T-phase occurred on icosahedral quasicrystalline particles formed during solidification. The formation of quasicrystalline particles and T-phase was limited by manganese diffusivity, whilst that of Al2Cu by copper diffusivity. The precipitation produced only a small hardening effect.

Update: 27-Apr-2017


Title:
Effect of cation vacancies on the crystal structure and luminescent properties of Ca0.85-1.5xGdxEu0.1 square 0.05+0.5xWO4(0 <= x <= 0.567) scheelite-based red phosphors
Authors:
Batuk, D; Batuk, M; Morozov, VA; Meert, KW; Smet, PF; Poelman, D; Abakumov, AM; Hadermann, J Author Full Names: Batuk, Dmitry; Batuk, Maria; Morozov, Vladimir A.; Meert, Katrien W.; Smet, Philippe F.; Poelman, Dirk; Abakumov, Artem M.; Hadermann, Joke
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 706 358-369; 10.1016/j.jallcom.2017.02.154 JUN 5 2017
Abstract:
The Ca0.85-1.5xGdxEu0.1+0.05 square 0.5xWO4(0 <= x <= 0.567) series of cation-deficient scheelites is investigated to unveil the influence of the cation vacancies on the crystal structure and luminescent properties. The concentration of the vacancies is varied by the heterovalent substitution of Gd3+ for Ca2+, keeping the concentration of the Eu3+ luminescent centers constant in all compounds of the series. The crystal structure of the materials is studied using a combination of transmission electron microscopy and synchrotron X-ray powder diffraction. At low vacancy concentration (x - 0.1, 0.2), cations and cation vacancies are randomly distributed in the structure, and the materials preserve the I4(1)/alpha symmetry of the parent scheelite structure [x = 0.1: a = 5.25151(1) angstrom, c = 11.39479(2) angstrom; x = 0.2: a = 5.25042(1) angstrom, c = 11.41335(2) angstrom]. At higher concentration, the cation-vacancy ordering gives rise to incommensurately modulated structures. The x = 0.3 structure has a (3 + 2) D tetragonal symmetry [superspace group I4(1)/alpha(alpha,beta, 0)00(-beta,alpha,0)00, a = 5.24700(1) angstrom, c = 11.45514(3) angstrom, q(1) = 0.51637(14)a* + 0.80761(13)b*, q(2) = -0.80761a* + 0.51637b*]. At x = 0.4, the scheelite basic cell undergoes a monoclinic distortion with the formation of the (3 + 1) D structure [superspace group I-2/b(alpha,beta,0)00, a = 5.23757(1) angstrom, b = 5.25035(1) angstrom, c = 11.45750(2) angstrom, gamma = 90.5120(2) angstrom, q = 0.54206(8)a* + 0.79330(8)b*]. In both structures, the antiphase Ca and (Gd, Eu) occupancy modulations indicate that the ordering between the A cations and vacancies also induces partial Ca/(Gd, Eu) cation ordering. Further increase of the Gd3+ content up to x = 0.567 leads to the formation of a monoclinic phase (space group C2/c) with the Eu2/ 3WO4-type structure. Despite the difference in the cation-vacancy ordering patterns, all materials in the series demonstrate very similar quantum efficiency and luminescence decay lifetimes. However, the difference in the local coordination environment of the A cation species noticeably affects the line width and the multiplet splitting of the 4f(6)-4f(6) transitions. (C) 2017 Elsevier B.V. All rights reserved.

Title:
New quantum criticality revealed under pressure
Authors:
Watanabe, S; Miyake, K Author Full Names: Watanabe, Shinji; Miyake, Kazumasa
Source:
JAPANESE JOURNAL OF APPLIED PHYSICS, 56 (5):3 10.7567/JJAP.56.05FA01 MAY 2017
Abstract:
Unconventional quantum critical phenomena observed in Yb-based periodic crystals such as YbRh2Si2 and beta-YbAlB4 have been one of the central issues in strongly correlated electron systems. The common criticality has been discovered in the quasicrystal Yb15Au51Al34, which surprisingly persists under pressure at least up to P = 1.5GPa. The T/H scaling where the magnetic susceptibility can be expressed as a single scaling function of the ratio of the temperature T to the magnetic field H has been discovered in the quasicrystal, which is essentially the same as that observed in beta-YbAlB4. Recently, the T/ H scaling as well as the common criticality has also been observed even in the approximant crystal Yb15Au51Al34 under pressure. The theory of critical Yb-valence fluctuation gives a natural explanation for these striking phenomena in a unified way. (C) 2017 The Japan Society of Applied Physics

Title:
International Journal of Biological Macromolecules
Authors:
Abidi, M; Iram, A; Furkan, M; Naeem, A Author Full Names: Abidi, Minhal; Iram, Afshin; Furkan, Mohammad; Naeem, Aabgeena
Source:
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 98 459-468; 10.1016/1flbiomac.2017.01.086 MAY 2017
Abstract:
Glucoamylase (EC 3.2.1.3) from Aspergillus niger possesses 31% alpha-helix, 36% beta structure and rest aperiodic structure. A transition of glucoamylase structure in the presence of varying concentrations of glyoxal (GO) and trifluoroethanol (TFE) was studied by using multi-methodological approaches. At 20% GO, glucoamylase exists as molten globule state as evident by high tryptophan and ANS fluorescence, retention of secondary structure and loss of native tertiary structure. This state precedes the onset of the aggregation process and maximum is achieved at the highest concentration i.e. at 90% of GO. In parallel study TFE, on increasing concentration up to 25% induces secondary structure transformation leading to accumulation of intermolecular 13 sheets, altered tryptophan environment, high ANS and ThT fluorescence resulting in the formation of glucoamylase aggregates. Isothermal titration calorimetric curve is sigmoidal, indicating the weak binding of GO/TFE and glucoamylase. TEM studies showed that glucoamylase exists as globular and amorphous aggregates at 90% glyoxal and 25% TFE respectively. Further, TFE at 70% causes inhibition of enzyme aggregates; the majority of secondary structures observed at this concentration are a helices. Alpha helices being the main key player relocates glucoamylase native environment as evident by CD, FTIR and TEM. Hence induction of 6 sheet promotes protein aggregation and a helices inhibits protein aggregation. (C) 2017 Elsevier B.V. All rights reserved.

Title:
Enhanced thermal stability of a quasicrystalline phase in rapidly solidified Al-Mn-Fe-X alloys
Authors:
Stan-Glowinska, K; Litynska-Dobrzynska, L; Morgiel, J; Goral, A; Gordillo, MA; Wiezorek, JM Author Full Names: Stan-Glowinska, K.; Litynska-Dobrzynska, L.; Morgiel, J.; Goral, A.; Gordillo, M. A.; Wiezorek, J. M.
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 702 216-228; 10.1016/j.jallcom.2016.12383 APR 25 2017
Abstract:
A series of rapidly solidified Al-Mn-Fe-X alloys, where X is one of Mo, W or V, were prepared using a melt spinning technique. Microstructures of obtained ribbons comprised of an aluminium solid solution matrix containing metastable quasicrystalline particles of icosahedral type (I-phase). Micro-analytical studies by X-ray diffraction, transmission and scanning transmission electron microscopy after various heat treatments, including in situ TEM heating experiments, have been performed to elucidate details of the I-phase decomposition mechanisms. Results of these investigations and values of activation energies of the transition calculated based on differential scanning calorimeter measurements indicated that V modified alloys exhibit significantly increased thermal stability of the I-phase relative to Mo- and W modified alloys and the un-modified ternary Al-Mn-Fe benchmark. In V-modified alloys the quasicrystalline particle transformations resulted in formation of the Al-45(Mn, Fe, V)(7) intermetallic phase, while the Ally(Mn, Fe, X = Mo, W) crystalline product formed during annealing of Mo- and W-modified alloys. Notably, the Al-45(Mn, Fe, V)(7) intermetallic phase shows considerable structural similarity to the quasi crystalline I-phase. This correlates with a small value of measured heat release during the I-phase decomposition and implies the stabilization of icosahedral structural ordering by V addition. (C) 2017 Elsevier B.V. All rights reserved.

Title:
Non-collinear magnetic structure of manganese quadruple perovskite CdMn7O12
Authors:
Guo, H; Fernandez-Daz, MT; Zhou, L; Yin, Y; Long, Y; Komarek, AC Author Full Names: Guo, H.; Fernandez-Daz, M. T.; Zhou, L.; Yin, Y.; Long, Y.; Komarek, A. C.
Source:
SCIENTIFIC REPORTS, 7 10.1038/srep45939 APR 5 2017
Abstract:
We report on the magnetic structure of CdMn7O12 determined by powder neutron diffraction. We were able to measure the magnetic structure of this Cd containing and highly neutron absorbing material by optimizing the sample geometry and by blending the CdMn7O12 with Aluminum powder. Below its Neel temperature TN1 all magnetic reflections can be indexed by a single commensurate propagation vector k = (0, 0, 1). This is different to the case of CaMn7O12 where the propagation vector is incommensurate and where an in-plane helical magnetic structure has been found. We observe a commensurate noncollinear magnetic structure in CdMn7O12 with in-plane aligned magnetic moments resembling the ones in CaMn7O12. However, the commensurate propagation vector prevents the appearance of a helical magnetic structure in CdMn7O12. Finally, we also observe a third structural phase transition below similar to 60 K that can be attributed to phase separation.

Title:
Incommensurate atomic density waves in the high-pressure IVb phase of barium
Authors:
Arakcheeva, A; Bykov, M; Bykova, E; Dubrovinsky, L; Pattison, P; Dmitriev, V; Chapuis, G Author Full Names: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais
Source:
IUCRJ, 4 152-157; 10.1107/S2052252517000264 2 MAR 2017
Abstract:
The host-guest structures of elements at high pressure discovered a decade ago still leave many open questions due to the lack of precise models based on full exploitation of the diffraction data. This concerns in particular Ba IV, which is stable in the range 12-45 GPa. With the example of phase Ba IVb, which is characterized here for the first time, a systematic analysis is presented of possible host-guest structure models based on high-quality single-crystal diffraction data obtained with synchrotron radiation at six different pressures between 16.5 and 19.6 GPa. It is shown that a new incommensurately modulated (IM) structure model better fits the experimental data. Unlike the composite models which are commonly reported for the Ba IV phases, the IM model reveals a density wave and its pressure-dependent evolution. The crucial role played by the selected model in the interpretation of structure evolution under pressure is discussed. The findings give a new experimental basis for a better understanding of the nature of host-guest structures.

Title:
Breakthrough in the high-pressure structures of Ba based on full exploitation of aperiodic symmetry
Authors:
Boldyreva, EV Author Full Names: Boldyreva, Elena V.
Source:
IUCRJ, 4 104-105; 10.1107/S2052252517001427 2 MAR 2017

Title:
Ordering effect on the mechanical, electronic and magnetic properties of the beta-based non-canonical approximant phases: beta-Al50Cu33Fe17, eta-Al50Cu44Fe6 and phi-Al47.5Cu49.5Fe3
Authors:
Shalaeva, EV; Medvedeva, NI; Prekul, AF; Smirnova, EO; Smirnov, SV; Shchegolikhina, NI; Selyanin, IO Author Full Names: Shalaeva, E. V.; Medvedeva, N. I.; Prekul, A. F.; Smirnova, E. O.; Smirnov, S. V.; Shchegolikhina, N. I.; Selyanin, I. O.
Source:
PHILOSOPHICAL MAGAZINE, 97 (13):1024-1046; 10.1080/14786435.2017.1287970 A 2017
Abstract:
Using transmission electron microscopy and X-ray diffraction, we established that the ordered eta 1-Al50Cu44Fe6 and phi-Al47.5Cu49.5Fe3 (Fmm2) alloys with nano-sized domain structure are formed by slowly cooling, whereas beta-solid solutions with a short-range order were found in quenched states. The phi'-modification which exhibits the additional long-period superstructure was also observed in Al47.5Cu49.5Fe3. The studies of low temperature magnetic susceptibility and heat capacity did not reveal any another phase transitions in these alloys. The indentation test showed that hardness and Young's modulus consistently grow as beta-Al50Cu33Fe17 -> eta 1-Al50Cu44Fe6 -> (phi+phi')-Al47.5Cu49.5Fe3 and approach to those in icosahedral phase. The same trend in the Young's modulus was obtained for alloys containing beta-solid solution with a short-range order. Ab initio calculations, however, predicted the opposite tendency in cubic beta-Al50Cu50-xFex with a decrease in x, which was explained by the weakening of the covalent Fe 3d-Al sp bonding. This discrepancy between the results for beta- and ordered phases, we related to a crucial effect of ordering which is accompanied by a progressive distortion of cubic local structure in the series beta-Al50Cu33Fe17 -> eta 1-Al50Cu44Fe6 -> phi-Al47.5Cu49.5Fe3. As we demonstrated for eta-Al(Cu,Fe), these distortions lead to the strengthening of the both covalent FeAl and Cu-Al bonds and the higher modules.

Title:
Enhancement of Mechanical Properties of Aluminum and 2124 Aluminum Alloy by the Addition of Quasicrystalline Phases
Authors:
Wolf, W; Aliaga, LCR; Travessa, DN; Afonso, CRM; Bolfarini, C; Kiminami, CS; Botta, WJ Author Full Names: Wolf, Witor; Rodriguez Aliaga, Luis Cesar; Travessa, Dilermando Nagle; Moreira Afonso, Conrado Ramos; Bolfarini, Claudemiro; Kiminami, Claudio Shyinti; Botta, Walter Jose
Source:
MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, 19 74-79; 1 10.1590/1980-5373-MR-2016-0088 DEC 2016
Abstract:
A structural and mechanical characterization of pure aluminum and 2124 T6 aluminum alloy reinforced with quasicrystalline phases of composition Al65Cu20Fe15 and Al70.5Pd21Mn8.5 (% at.) were performed. The quasicrystalline phases were synthesized by arc melting and then milled to produce powder of the alloys, which were then mechanical mixed with the starting powders of aluminum and 2124 aluminum alloy. The composites were produced by hot extrusion of a mechanical mixture containing 20% (% wt.) of the reinforcing phases on the metallic matrix. The structural characterization of the composites was carried out by X- ray diffraction, scanning electron microscopy and transmission electron microscopy. Mechanical characterization was carried out by Vickers hardness measurements and torsion tests at room temperature. The pure aluminum/ quasicrystal composite showed the presence of the same phases from the starting powder mixture while for the 2124 aluminum alloy/Al65Cu20Fe15 the quasicrystalline phase transformed to the tetragonal w-Al7Cu2 Fe during the solution heat treatment. Mechanical strength of the composites presented a substantial increase in comparison to the original matrix metal. While the equivalent ultimate tensile strength of the Al/ quasicrystal composites reached values up to 215MPa and Vickers hardness up to 60HV, the 2124/ quasicrystal composites reached values up to 670MPa and Vickers hardness up to 190HV.

Update: 20-Apr-2017


Title:
Geometry of adaptive martensite in Ni-Mn- based Heusler alloys
Authors:
Niemann, R; Fahler, S Author Full Names: Niemann, Robert; Faehler, Sebastian
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 703 280-288; 10.1016/j.jallcom.2017.01.189 MAY 5 2017
Abstract:
Modulated martensites play an important role in magnetic shape memory alloys, because all functional properties are closely connected to the twin microstructure and the phase boundary. The nature of the modulated martensites is still unclear. One approach is the concept of adaptive martensite, which regards all modulated phases as nanotwinned microstructures. In this article, we use the Ni-Mn-based shape memory alloys as an example to show the geometric rationale behind this concept using analytic equations based on the phenomenological theory of martensite. This could enhance discussions about the implications of the adaptive martensite by showing the exact relations between the various unit cells used to describe the structure. We use the concept to discuss the compatibility at the habit plane, the nature of high-order twin boundaries and the dependence of the lattice constants on the different types of modulation. (C) 2017 Elsevier B.V. All rights reserved.

Update: 13-Apr-2017


Title:
Magnetic ordering and dielectric relaxation in the double perovskite YBaCuFeO5
Authors:
Lai, YC; Du, CH; Lai, CH; Liang, YH; Wang, CW; Rule, KC; Wu, HC; Yang, HD; Chen, WT; Shu, GJ; Chou, FC Author Full Names: Lai, Yen-Chung; Du, Chao-Hung; Lai, Chun-Hao; Liang, Yu-Hui; Wang, Chin-Wei; Rule, Kirrily C.; Wu, Hung-Cheng; Yang, Hung-Duen; Chen, Wei-Tin; Shu, G. J.; Chou, F-C
Source:
JOURNAL OF PHYSICS-CONDENSED MATTER, 29 (14):10.1088/1361-648X/aa5708 APR 12 2017
Abstract:
Using magnetization, dielectric constant, and neutron diffraction measurements on a high quality single crystal of YBaCuFeO5 (YBCFO), we demonstrate that the crystal shows two antiferromagnetic transitions at T-N1 similar to 475 K and T-N2 similar to 175 K, and displays a giant dielectric constant with a characteristic of the dielectric relaxation at T-N2. It does not show the evidence of the electric polarization for the crystal used for this study. The transition at T-N1 corresponds with a paramagnetic to antiferromagnetic transition with a magnetic propagation vector doubling the unit cell along three crystallographic axes. Upon cooling, at T-N2, the commensurate spin ordering transforms to a spiral magnetic structure with a propagation vector of (h/2 k/2 l/2 +/- delta), where h, k, and l are odd, and the incommensurability d is temperature dependent. Around the transition boundary at T-N2, both commensurate and incommensurate spin ordering coexist.

Title:
Stability of icosahedral quasicrystals in a simple model with two-length scales
Authors:
Jiang, K; Zhang, PW; Shi, AC Author Full Names: Jiang, Kai; Zhang, Pingwen; Shi, An-Chang
Source:
JOURNAL OF PHYSICS-CONDENSED MATTER, 29 (12):10.1088/1361-648X/aa586b MAR 29 2017
Abstract:
The phase behaviour of a free energy functional with two length scales is examined by comparing the free energy of different candidate phases including three-dimensional icosahedral quasicrystals. Accurate free energy of the quasicrystals has been obtained using the recently developed projection method. The results reveal that the icosahedral quasicrystal and body-centred-cubic spherical phase are the stable ordered phases of the model. Furthermore, the difference between the results obtained from the projection method and the one-mode approximation has been analyzed in detail. The present study extends previous results on two-dimensional systems, demonstrating that the interactions between density waves at two length scales can stabilize two-and three-dimensional quasicrystals.

Title:
Effects of Cu addition on the microstructure and mechanical properties of as-cast and heat treated Mg-6Zn-4Al magnesium alloy
Authors:
Zhu, SZ; Luo, TJ; Zhang, TG; Li, YJ; Yang, YS Author Full Names: Zhu, Shaozhen; Luo, Tianjiao; Zhang, Tingan; Li, Yingju; Yang, Yuansheng
Source:
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 689 203-211; 10.1016/j.msea.2017.02.061 MAR 24 2017
Abstract:
The microstructure and mechanical properties of as-cast and heat treated Mg-6Zn-4Al-xCu (x=0, 0.5, 1.0 and 1.5 wt%) alloys were investigated in this work. The results show that the grain sizes of the alloys decrease considerably with increasing Cu addition, and the eutectics are refined with 0.5% Cu addition. The icosahedral quasi-crystalline phase is observed in Mg-6Zn-4Al and Cu-containing alloys, and the MgAlCu phase forms in the Cu-containing alloys because of Cu addition. Compared with Mg-6Zn-4Al alloy, the Cu-containing alloys exhibit improved age-hardening response during single-aging treatment. In addition, high-density fine precipitates are formed in the matrix during double-aging treatment, resulting in remarkable improvement of the tensile strength. The double aged Mg-6Zn-4Al-0.5Cu alloy shows the relatively optimal tensile properties. The yield strength, ultimate tensile strength and elongation are 202 MPa, 312 MPa and 7%, respectively, which is attributed to the combined effects of fine grains and the uniform distribution of high-density fine precipitates. It is noticed that the ductility of as-aged Cu-containing alloys is lower than that of the as-aged Mg-6Zn-4Al alloy due to the stress concentration during the tensile stress caused by the residual phases distributed along the grain boundaries after solution treatment.

Title:
Phase behaviour of quasicrystal forming systems of core-corona particles
Authors:
Pattabhiraman, H; Dijkstra, M Author Full Names: Pattabhiraman, Harini; Dijkstra, Marjolein
Source:
JOURNAL OF CHEMICAL PHYSICS, 146 (11):10.1063/1.4977934 MAR 21 2017
Abstract:
Using Monte Carlo simulations and free-energy calculations, we study the phase behaviour of a two-dimensional system of particles interacting with a hard core of diameter sigma(HD) and a repulsive square shoulder potential. The interest in this system lies in the formation of quasicrystals of different symmetries at specific square-shoulder widths delta as previously reported by Dotera et al. [Nature 506, 208 (2014)]. However, an insight into other possible periodic phases formed in these systems and the thermodynamic stability of both the periodic and quasicrystal phases is yet to be addressed. Here, we study the phase behaviour and map out the phase diagrams for three different shoulder widths delta = 1.27 sigma(HD), 1.40 sigma(HD), and 1.60 sigma(HD), where octadecagonal, dodecagonal, and decagonal quasicrystals were previously reported. In addition, we verify the thermodynamic stability of these quasicrystals with respect to their periodic approximants. In general, we find that the system at all three shoulder widths forms hexagonal phases in two distinct density ranges due to the two characteristic length scales in the interaction potential. Further, we find that the dodecagonal and octadecagonal quasicrystals are stable in between two crystal phase regimes. In contrast, the decagonal quasicrystal is not bounded by a low-density crystal phase regime due to the lower density of this quasicrystal. From the free-energy calculations, we find indications that the decagonal and dodecagonal quasicrystals are thermodynamically stable with respect to their approximants, and the octadecagonal quasicrystal is stabilised by a configurational entropy contribution. Published by AIP Publishing.

Title:
Enhancement of Ferroelectricity for Orthorhombic (TB0.861Mn0.121)MnO3-delta by Copper Doping
Authors:
Deng, JM; Farid, MA; Zhang, M; Yang, AM; Zhang, HX; Zhang, H; Tian, GF; Wu, MM; Liu, LJ; Sun, JL; Li, GB; Liao, FH; Lin, JH Author Full Names: Deng, Jianming; Farid, Muhammad Asim; Zhang, Meng; Yang, Aimei; Zhang, Hongxing; Zhang, Hao; Tian, Gengfang; Wu, Meimei; Liu, Laijun; Sun, Junliang; Li, Guobao; Liao, Fuhui; Lin, Jianhua
Source:
INORGANIC CHEMISTRY, 56 (6):3475-3482; 10.1021/acs.inorgchem.6b03024 MAR 20 2017
Abstract:
Copper-doped (Tb0.861MnO0.121)Mn0(3-delta) has been synthesized by the conventional solid state reaction method. X-ray, neutron, and electron diffraction data indicate that they crystallize in Pnma space group at room temperature. Two magnetic orderings are found for this series by neutron diffraction. One is the ICAM (incommensurate canted antiferromagnetic) ordering of Mn with a wave vector q(Mn) = (similar to 0.283, 0, 0) with a approximate to 5.73A,b approximate to 5.31 A, and c approximate to 7.41 A, and the other is the CAM (canted antiferromagneiic) ordering of both Tb and Mn in the magnetic space group Pn'a2(1)' with a approximate to 5.73 A, b approximate to 5.31 A, and c approximate to 7:41 A. A dielectric peak around 40 K is found for the samples doped with Cu, which is higher than that for orthorhombic TbMnO3.

Title:
Opening a nodal gap by fluctuating spin-density wave in lightly doped La2-xSrxCuO4
Authors:
Kapon, I; Ellis, DS; Drachuck, G; Bazalitski, G; Weschke, E; Schierle, E; Strempfer, J; Niedermayer, C; Keren, A Author Full Names: Kapon, Itzik; Ellis, David S.; Drachuck, Gil; Bazalitski, Galina; Weschke, Eugen; Schierle, Enrico; Strempfer, Joerg; Niedermayer, Christof; Keren, Amit
Source:
PHYSICAL REVIEW B, 95 (10):10.1103/PhysRevB.95.104512 MAR 14 2017
Abstract:
We investigate whether the spin or charge degrees of freedom are responsible for the nodal gap in underdoped cuprates by performing inelastic neutron scattering and x-ray diffraction measurements on La2-xSrxCuO4, which is on the edge of the antiferromagnetic phase. We found that a fluctuating incommensurate spin-density wave (SDW) with a bottom part of an hourglass dispersion exists even in this magnetic sample. The strongest component of these fluctuations diminishes at the same temperature where the nodal gap opens. X-ray scattering measurements on the same crystal show no signature of a charge-density wave (CDW). Therefore, we suggest that the nodal gap in the electronic band of this cuprate opens due to fluctuating SDW with no contribution from CDW.

Title:
E-type noncollinear magnetic ordering in multiferroic o-LuMnO3
Authors:
Mukherjee, S; Donni, A; Nakajima, T; Mitsuda, S; Tachibana, M; Kitazawa, H; Pomjakushin, V; Keller, L; Niedermayer, C; Scaramucci, A; Kenzelmann, M Author Full Names: Mukherjee, Saumya; Donni, Andreas; Nakajima, Taro; Mitsuda, Setsuo; Tachibana, Makoto; Kitazawa, Hideaki; Pomjakushin, Vladimir; Keller, Lukas; Niedermayer, Christof; Scaramucci, Andrea; Kenzelmann, Michel
Source:
PHYSICAL REVIEW B, 95 (10):10.1103/PhysRevB.95.104412 MAR 13 2017
Abstract:
Multiferroic orthorhombic o-LuMnO3 exhibits large ferroelectric polarization induced by an E-type magnetic order. Recently, the E-type magnetic phase in LuMnO3 was proposed to feature magnetic moments tilted away from the collinear ordering. We employed neutron diffraction to determine the symmetry of the magnetic order in o-LuMnO3. We observed that below T-N = 39 K, the Mn3+ spins order into an incommensurate amplitudemodulated phase that obeys the Pbnm crystal symmetry and is paraelectric. The incommensurate phase locks into a commensurate phase at T-C = 35.5 K described by a fully antiferromagnetic and noncollinear E-type order. This noncollinear E-type ordering breaks the spatial inversion symmetry and induces a spontaneous polarization at TC. At T = 2 K, an appreciably large electric polarization was observed similar to that of other orthorhombic manganites featuring E-type magnetic order. We also present a Pbnm symmetry-allowed Dzyaloshinskii-Moriya interaction that explains the noncollinear E-type order in the commensurate phase. These results are in qualitative agreement with the type of distortions from collinear E-type antiferromagnetic order found using Monte Carlo simulation for rare-earth manganites

Title:
Sodium layer chiral distribution and spin structure of Na2Ni2TeO6 with a Ni honeycomb lattice
Authors:
Karna, SK; Zhao, Y; Sankar, R; Avdeev, M; Tseng, PC; Wang, W; Shu, GJ; Matan, K; Guo, GY; Chou, FC Author Full Names: Karna, Sunil K.; Zhao, Y.; Sankar, R.; Avdeev, M.; Tseng, P. C.; Wang, W.; Shu, G. J.; Matan, K.; Guo, G. Y.; Chou, F. C.
Source:
PHYSICAL REVIEW B, 95 (10):10.1103/PhysRevB.95.104408 MAR 8 2017
Abstract:
The nature of Na ion distribution, diffusion path, and the spin structure of P2-type Na2Ni2TeO6 with a Ni honeycomb lattice has been explored. The nuclear density distribution of Na ions reveals a two-dimensional (2D) chiral pattern within Na layers without breaking the original 3D crystal symmetry, which has been achieved uniquely via an inverse Fourier transform (iFT)-assisted neutron-diffraction technique. The Na diffusion pathway described by the calculated isosurface of the Na ion bond valence sum (BVS) map is found consistent to a chiral diffusion mechanism. The Na site occupancy and Ni2+ spin ordering were examined in detail with the neutron diffraction, magnetic susceptibility, specific heat, thermal conductivity, and transport measurements. Signatures of both strong incommensurate (ICM) and weak commensurate (CM) antiferromagnetic (AFM) spin ordering were identified in the polycrystalline sample studied, and the CM-AFM spin ordering was confirmed by using a single-crystal sample through the k scan in the momentum space corresponding to the AFM peak of (1/2,0,1).

Title:
Formation of the Structure and Physicomechanical Properties of a Quasicrystalline Al-Cu-Fe Alloy upon Plasma Spraying
Authors:
Lepeshev, AA; Karpov, IV; Ushakov, AV Author Full Names: Lepeshev, A. A.; Karpov, I. V.; Ushakov, A. V.
Source:
PHYSICS OF THE SOLID STATE, 59 (3):438-442; 10.1134/S1063783417030210 MAR 2017
Abstract:
Quasicrystalline coatings prepared under various thermal conditions of spraying have been studied. Initial quasicrystalline powders with dispersion of 10-50 mu m were prepared in a low-pressure arc discharge plasma. The coatings have been sprayed on copper rings using a swinging plasmatron. It is found that the increase in the quenching rate of melt droplets increases the chemical homogeneity and leads to formation of nanostructured formations. The precipitation of nanostructured grains (d < 100 nm) in the sprayed alloy leads to an increase in the mechanical characteristics (hardness, deformation, and ductility) and can be considered as an additional factor of hardening of the material.

Title:
Mossbauer Studies of Spatial Spin-Modulated Structure and Hyperfine Interactions in Multiferroic (BiFe0.10Fe0.85Cr0.05O3)-Fe-57
Authors:
Pokatilov, VS; Rusakov, VS; Sigov, AS; Belik, AA; Matsnev, ME; Komarov, AE Author Full Names: Pokatilov, V. S.; Rusakov, V. S.; Sigov, A. S.; Belik, A. A.; Matsnev, M. E.; Komarov, A. E.
Source:
PHYSICS OF THE SOLID STATE, 59 (3):443-449; 10.1134/S1063783417030271 MAR 2017
Abstract:
Results of Mossbauer investigations on Fe-57 nuclei in multiferroic material (BiFe0.10Fe0.85Cr0.05O3)-Fe-57 in the temperature range from 5.2 to 300 K are presented. Bulk rhombohedral samples were obtained by solid-state synthesis at high pressure. Mossbauer spectra were analyzed using the model of spatial incommensurate spin-modulated structure of the cycloidal type. Information on the influence of substituting Cr cations for Fe cations on hyperfine spectral parameters was obtained: the shift and quadrupolar shift of a Mossbauer line, and isotropic and anisotropic contributions into the hyperfine magnetic field. The anharmonicity parameter m of the spatial spin-modulated structure increases almost 1.7 times at 5.2 K when BiFeO3 is doped with chromium. The data on m were used for calculation of the uniaxial magnetic anisotropy constants and their temperature dependences for pure and chromium-doped BiFeO3.ß

Update: 6-Apr-2017


Title:
Charge Density Wave in the New Polymorphs of RE2Ru3Ge5 (RE = Pr, Sm, Dy)
Authors:
Bugaris, DE; Malliakas, CD; Han, F; Calta, NP; Sturza, M; Krogstad, MJ; Osborn, R; Rosenkranz, S; Ruff, JPC; Trimarchi, G; Bud'ko, SL; Balasubramanian, M; Chung, DY; Kanatzidis, MG Author Full Names: Bugaris, Daniel E.; Malliakas, Christos D.; Han, Fei; Calta, Nicholas P.; Sturza, Mihai; Krogstad, Matthew J.; Osborn, Raymond; Rosenkranz, Stephan; Ruff, Jacob P. C.; Trimarchi, Giancarlo; Bud'ko, Sergey L.; Balasubramanian, Mahalingam; Chung, Duck Young; Kanatzidis, Mercouri G.
Source:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139 (11):4130-4143; 10.1021/jacs.7b00284 MAR 22 2017
Abstract:
A new polymorph of the RE2Ru3Ge5 (RE = Pr, Sm, Dy) compounds has been grown as single crystals via an indium flux. These compounds crystallize in tetragonal space group P4/mnc with the Sc2Fe3Si5-type structure, having lattice parameters a = 11.020(2) angstrom and c = 5.853(1) angstrom for RE = Pr, a = 10.982(2) angstrom and c = 5.777(1) angstrom for RE = Sm, and a = 10.927(2) angstrom and c = 5.697(1) angstrom for RE = Dy. These materials exhibit a structural transition at low temperature, which is attributed to an apparent charge density wave (CDW). Both the high-temperature average crystal structure and the low-temperature incommensufately Modulated crystal structure (for Sm2Ru3Ge5 as a representative) have been solved. The charge density wave order is manifested by periodic distortions of the one-dimensional zigzag Ge chains. From X-ray diffraction, charge transport (electrical resistivity, Hall effect, magnetoresistance), magnetic measurements, and heat capacity, the ordering temperatures (T-CDW) observed, in the Pr and Sm analogues are similar to 200 and similar to 175 K, respectively. The charge transport measurement results indicate an electronic state transition happening simultaneously with the CDW transition. X-ray absorption near-edge spectroscopy (XANES) and electronic band structure results are also reported.

Title:
Improved tensile properties of an equal channel angular pressed (ECAPed) Mg-8Sn-6Zn-2A1 alloy by prior aging treatment
Authors:
Cheng, WL; Tian, L; Wang, HX; Bian, LP; Yu, H Author Full Names: Cheng, Weili; Tian, Liang; Wang, Hongxia; Bian, Liping; Yu, Hui
Source:
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 687 148-154; 10.1016/jansea.2017.01.054 FEB 27 2017
Abstract:
This paper demonstrates that aging prior to ECAP (APE) can greatly enhance the tensile properties of an ECAPed Mg-8Sn-6Zn-2(wt%)Al (TZA862) alloy. Both fine Mg2Sn and icosahedral quasicrystal phase (I -phase) precipitates that formed during the APE treatment could reduce the average size of dynamically recrystallized (DRXed) grains as well as increase the fraction of fine particles after ECAP. Furthermore, the APE treatment resulted in increased basal texture intensity as well as a decreased amount of large non-deformed particles. Therefore, the tensile strength and ductility of ECAPed TZA862 alloy were improved simultaneously by the APE treatment.

Title:
Subpicometer-scale atomic displacements and magnetic properties in the oxygen-isotope substituted multiferroic DyMnO3
Authors:
Narayanan, N; Graham, PJ; Reynolds, N; Li, F; Rovillain, P; Hester, J; Kimpton, J; Yethiraj, M; McIntyre, GJ; Hutchison, WD; Ulrich, C Author Full Names: Narayanan, N.; Graham, P. J.; Reynolds, N.; Li, F.; Rovillain, P.; Hester, J.; Kimpton, J.; Yethiraj, M.; McIntyre, G. J.; Hutchison, W. D.; Ulrich, C.
Source:
PHYSICAL REVIEW B, 95 (7):10.1103/PhysRevB.95.075154 FEB 27 2017
Abstract:
We have investigated DyMn O-16(3) and its isotopically substituted counterpart DyMn O-18(3) by neutron powder diffraction, x-ray diffraction, and heat capacity measurements to investigate the mechanism leading to its magnetically induced electric polarization. O-18 isotope substitution does not influence the magnetic ordering temperature of the Mn ions T-N,(Mn) or the multiferroic ordering temperature T-l coinciding with the onset of the spin spiral phase; however, it does reduce the ordering temperature of Dy into its incommensurate magnetic state T-N,T-Dy from 7.0(1) K to 5.9(1) K. The temperature dependence of the magnetic propagation vector, q(IC), changes with O-18 substitution, while T-l remains almost constant, independent of q(IC). Pronounced changes in the lattice parameters occur at the various phase transitions. Furthermore, distinct subpicometer-scale distortions of the MnO6 octahedra and displacements of the Dy ions are observed below the ferroelectric phase transition at T-l in both samples, pointing toward the mechanism for electric polarization and its coupling to the orbital degrees of freedom.

Title:
Hyperuniformity of quasicrystals
Authors:
Oguz, EC; Socolar, JES; Steinhardt, PJ; Torquato, S Author Full Names: Oguz, Erdal C.; Socolar, Joshua E. S.; Steinhardt, Paul J.; Torquato, Salvatore
Source:
PHYSICAL REVIEW B, 95 (5):10.1103/PhysRevB.95.054119 FEB 23 2017
Abstract:
Hyperuniform systems, which include crystals, quasicrystals, and special disordered systems, have attracted considerable recent attention, but rigorous analyses of the hyperuniformity of quasicrystals have been lacking because the support of the spectral intensity is dense and discontinuous. We employ the integrated spectral intensity Z(k) to quantitatively characterize the hyperuniformity of quasicrystalline point sets generated by projection methods. The scaling of Z(k) as k tends to zero is computed for one-dimensional quasicrystals and shown to be consistent with independent calculations of the variance, sigma(2)(R), in the number of points contained in an interval of length 2R. We find that one-dimensional quasicrystals produced by projection from a two-dimensional lattice onto a line of slope 1/tau fall into distinct classes determined by the width of the projection window. For a countable dense set of widths, Z(k) similar to k(4); for all others, Z(k) similar to k(2). This distinction suggests that measures of hyperuniformity define new classes of quasicrystals in higher dimensions as well.

Title:
Field-induced reentrant magnetoelectric phase in LiNiPO4
Authors:
Toft-Petersen, R; Fogh, E; Kihara, T; Jensen, J; Fritsch, K; Lee, J; Granroth, GE; Stone, MB; Vaknin, D; Nojiri, H; Christensen, NB Author Full Names: Toft-Petersen, Rasmus; Fogh, Ellen; Kihara, Takumi; Jensen, Jens; Fritsch, Katharina; Lee, Jooseop; Granroth, Garrett E.; Stone, Matthew B.; Vaknin, David; Nojiri, Hiroyuki; Christensen, Niels Bech
Source:
PHYSICAL REVIEW B, 95 (6):10.1103/PhysRevB.95.064421 FEB 21 2017
Abstract:
Using pulsed magnetic fields up to 30 T we have measured the bulk magnetization and electrical polarization of LiNiPO4 and have studied its magnetic structure by time-of-flight neutron Laue diffraction. Our data establish the existence of a reentrant magnetoelectric phase between 19 T and 21 T. We show that a magnetized version of the zero field commensurate structure explains the magnetoelectric response quantitatively. The stability of this structure suggests a field-dependent spin anisotropy. Above 21 T, amagnetoelectrically inactive, short-wavelength incommensurate structure is identified. Our results demonstrate the combination of pulsed fields with epithermal neutron Laue diffraction as a powerful method to probe even complex phase diagrams in strong magnetic fields.

Title:
Cell-quintupling: Structural phase transition in a molecular crystal, bis(trans-4-butylcyclohexyl) methanol
Authors:
Saito, K; Ikeda, T; Yamamura, Y; Saitoh, H; Hishida, M; Kobayashi, Y; Fujita, T; Ichikawa, J Author Full Names: Saito, Kazuya; Ikeda, Takaaki; Yamamura, Yasuhisa; Saitoh, Hideki; Hishida, Mafumi; Kobayashi, Yutaro; Fujita, Takeshi; Ichikawa, Junji
Source:
JOURNAL OF CHEMICAL PHYSICS, 146 (7):10.1063/1.4976318 FEB 21 2017
Abstract:
Astructural phase transition at 151.6 K of the title compound [bis(trans-4-butylcyclohexyl) methanol] is examined by X-ray diffraction crystallography, Fourier-transform infrared spectroscopy, and adiabatic calorimetry. A general consideration on possible superstructures indicates that a single modulation wave is sufficient to drive this cell-quintupling transition. The entropy of transition determined calorimetrically indicates that two conformations are dominant in the room-temperature phase in contrast to the fivefold disorder expected from the structure of the low-temperature phase. Published by AIP Publishing.

Title:
Four-Dimensional Incommensurate Modulation and Luminescent Properties of Host Material Na3La(PO4)(2)
Authors:
Zhao, D; Ma, FX; Ma, SQ; Zhang, AY; Nie, CK; Huang, M; Zhang, L; Fan, YC Author Full Names: Zhao, Dan; Ma, Fa-Xue; Ma, Shu-Qi; Zhang, Ai-Yun; Nie, Cong-Kui; Huang, Min; Zhang, Lei; Fan, Yun-Chang
Source:
INORGANIC CHEMISTRY, 56 (4):1835-1845; 10.1021/acs.inorgchem.6b02241 FEB 20 2017
Abstract:
A series of orthophosphates Na(3)Ln(PO4)(2) (Ln = lanthanoids) have for a long time been known as good luminescent materials, yet their crystal structures have not been studied in full detail. In this work, compound Na3La(PO4)(2) was prepared using molten salt (flux) method and for the first time was structurally determined on X-ray single-crystal diffraction data. Interestingly, it crystallizes in the four-dimensional incommensurately modulated structure with orthorhombic superspace group Pca(21)(0 beta 0)000 and modulation wave vector q = 0.387b*. Furthermore, to evaluate the potentiality of Na3La(PO4)(2) to be used as a luminescent host material, 5 mol % Eu3+, Tb3+, and Dy3+ doped phosphors were prepared, respectively. The excitation spectra, emission spectra, decay time, quantum efficiency, and the color purity of prepared phosphors, Na3La0.95Eu0.05(PO4)(2), Na3La0.95Tb0.05(PO4)(2), and Na3La0.95Dy0.05(PO4)(2), were studied.

Title:
Anomalous lattice compression and magnetic ordering in CuO at high pressures: A structural study and first-principles calculations
Authors:
Kozlenko, DP; Druzbicki, K; Kichanov, SE; Lukin, EV; Liermann, HP; Glazyrin, KV; Savenko, BN Author Full Names: Kozlenko, D. P.; Druzbicki, K.; Kichanov, S. E.; Lukin, E. V.; Liermann, H. -P.; Glazyrin, K. V.; Savenko, B. N.
Source:
PHYSICAL REVIEW B, 95 (5):10.1103/PhysRevB.95.054115 FEB 17 2017
Abstract:
The structural and magnetic properties of multiferroic CuO have been studied by means of neutron and x-ray powder diffraction at pressures up to 11 and 38 GPa, respectively, and by first-principles theoretical calculations. Anomalous lattice compression is observed, with enlargement of the lattice parameter a, reaching a maximum at P = 13 GPa, followed by its reduction at higher pressures. The lattice distortion of the monoclinic structure at high pressures is accompanied by a progressive change of the oxygen coordination around Cu atoms from the square fourfold towards the octahedral sixfold coordination. The pressure-induced evolution of the structural properties and electronic structure of CuO was successfully elucidated in the framework of full-electronic density functional theory calculations with range-separated HSE06, and meta-generalized gradient approximation hybrid M06 functionals. The antiferromagnetic (AFM) ground state with a propagation vector q = (0.5,0, -0.5) remains stable in the studied pressure range. From the obtained structural parameters, the pressure dependencies of the principal superexchange magnetic interactions were analyzed, and the pressure behavior of the Neel temperature as well as the magnetic transition temperature from the intermediate incommensurate AFM multiferroic state to the commensurate AFM ground state were evaluated. The estimated upper limit of the Neel temperature at P = 38 GPa is about 260 K, not supporting the previously predicted existence of the multiferroic phase at room temperature and high pressure.

Title:
Fabrication of a Quasicrystal Electrode at a Low Processing Temperature via Electrohydrodynamic and Transfer Printing for use in Multifunctional Electronics
Authors:
Park, S; Park, S; Park, S; Ryu, H; Park, JJ Author Full Names: Park, Seoungwoong; Park, Siyong; Park, Sangki; Ryu, Hochung; Park, Jong-Jin
Source:
ADVANCED ELECTRONIC MATERIALS, 3 (2):10.1002/aelm.201600440 FEB 2017
Abstract:
Fabrication of a quasicrystal electrode at a low processing temperature via electrohydrodynamic and transfer printing for use in multifunctional electronics is demonstrated using an electrohydrodynamic narrow nozzle-to-substrate distance printing method to obtain a quasicrystal electrode (transferred electrode), which can increase electrode durability with a better surface roughness and lower processing cost with low-temperature processing, for use in multifunctional electronics.

Title:
Dynamic response of an icosahedral quasi-crystalline medium with a Griffith crack under mechanical loadings
Authors:
Qiao, LP; Wu, L; Fan, TY Author Full Names: Qiao, Liangping; Wu, Li; Fan, Tianyou
Source:
ADVANCES IN MECHANICAL ENGINEERING, 9 (2):10.1177/1687814016688850 FEB 1 2017
Abstract:
Elastodynamic response of three-dimensional icosahedral quasi-crystals under mechanical loadings is presented in this article. Two kinds of cases are considered here, in which the plane problem and anti-plane problem are included. The phonon and phason elastic fundamental fields along with their coupling effect in crack analysis are explicitly presented in terms of the theoretical and numerical analyses. Using the finite difference method, some numerical results of stresses, displacements, and normalized dynamic stress intensity factor are obtained. By comparing the results of quasi-crystals, this article reveals the influence of phonon and phason elastic fundamental fields, which occupy an important position in dynamic deformation behavior of quasi-crystals. Of course, phonon-phason coupling effect also should not be neglected.

Update: 30-Mar-2017


Title:
Shield-like tile and its application to the decagonal quasicrystal-related structures in Al-Cr-Fe-Si alloys
Authors:
Li, H; Ma, HK; Hou, LG; Guo, MX; He, ZB Author Full Names: Li, Hua; Ma, Haikun; Hou, Longgang; Guo, Mingxing; He, Zhanbing
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 701 494-498; 10.1016/j.jallcom.2017.01.105 APR 15 2017
Abstract:
A shield-like tile (SLT) consisting of one star tile and two hexagon tiles was used as one structural block to describe the tilings of quasicrystal approximants in our previous work [J. All. Compds. 647 (2015) 797- 801.] because of its merits compared with the hexagon-boat-star model. In this paper, we aim to elucidate the rules of connection and the orientations of SLTs. Two examples of high-angle annular dark field scanning transmission electron microscopy images are provided to support these rules. The SLT orientation mapping of the quasicrystal-related structures along the pseudo-tenfold axis was achieved, and the structural characterizations were revealed intuitively. Furthermore, some new quasicrystal approximants were discussed based on the changeable rows of SLTs. (C) 2017 Elsevier B.V. All rights reserved.

Title:
Nanoquasicrystalline Al-Fe-Cr-Ti alloy matrix/gamma-Al2O3 nanocomposite powders: The effect of the ball milling process
Authors:
Xu, W; Galano, M; Audebert, F Author Full Names: Xu, W.; Galano, M.; Audebert, F.
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 701 342-349; 10.1016/j.jallcom.2016.11.412 APR 15 2017
Abstract:
Quasicrystalline aluminium alloys and aluminium based nanocomposites with the advantage of high strength over commercial aluminium alloys have been studied for many years. In this work a nano-quasicrystalline Al-Fe-Cr-Ti alloy powder and a nanocomposite consisting of a mixture of a nano-quasicrystalline alloy and nanosize gamma-Al2O3 powders were produced through mechanical milling with different milling speeds. It has been observed that a higher milling time or milling speed can improve the homogeneity of the gamma-Al2O3 distribution. The alpha-Al crystallite size decreases and the hardness increases with the milling time. The smallest crystallite size (14 nm) and the highest hardness value (638 HV10g) were obtained for the nanocomposite after 30 h of milling at 250 rpm. As the alpha-Al crystallite size is the main change in the microstructure during the ball milling process, the change in the hardness of the milled powders was found to follow a Hall-Fetch type relation with an exponent of 0.25. (C) 2016 Published by Elsevier B.V.

Title:
The effect of temperature, interaction range, and pair potential on the formation of dodecagonal quasicrystals in core-corona systems
Authors:
Pattabhiraman, H; Dijkstra, M Author Full Names: Pattabhiraman, Harini; Dijkstra, Marjolein
Source:
JOURNAL OF PHYSICS-CONDENSED MATTER, 29 (9):10.1088/1361-648X/aa5530 MAR 8 2017
Abstract:
A two-dimensional dodecagonal quasicrystal was previously reported by Dotera et al (2014 Nature 506 208) in a system of particles interacting with a hard core of diameter s and a repulsive square shoulder of diameter delta = 1.40 sigma. In the current work, we examine the formation of this quasicrystal using bond orientational order parameters, correlation functions and tiling distributions. We find that this dodecagonal quasicrystal forms from a fluid phase. We further study the effect of the width of the repulsive shoulder by simulating the system over a range of values of d. For the range of densities and temperatures considered, we observe the formation of the dodecagonal quasicrystal between delta = 1.30 sigma and 1.44 sigma. We also study the effect of shape of the interaction potential by simulating the system using three other interaction potentials with two length scales, namely hard-core plus a linear ramp, modified exponential, or Buckingham (exp-6) potential. We observe the presence of the quasicrystal in all three systems. However, depending on the shape of the potential, the formation of the quasicrystal takes place at lower temperatures (or higher interaction strengths). Using free-energy calculations, we demonstrate that the quasicrystal is thermodynamically stable in the square-shoulder and linear-ramp system.

Title:
New insights into the multiferroic properties of Mn3TeO6
Authors:
Ivanov, SA; Ritter, C; Nordblad, P; Tellgren, R; Weil, M; Carolus, V; Lottermoser, T; Fiebig, M; Mathieu, R Author Full Names: Ivanov, S. A.; Ritter, C.; Nordblad, P.; Tellgren, R.; Weil, M.; Carolus, V.; Lottermoser, Th; Fiebig, M.; Mathieu, R.
Source:
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50 (8):10.1088/1361-6463/aa5621 MAR 1 2017
Abstract:
Mn3TeO6 has a trigonal corundum related structure (space group R (3) over bar), and orders in an incommensurate antiferromagnetic (AFM) structure at T-N approximate to 24 K. A weak ferroelectric order below T* similar to 21 K has recently been reported. In order to investigate possible structural changes below T-N leading to the observed dipole order, we have performed a detailed study of the crystal and magnetic structures of Mn3TeO6 using neutron powder diffraction (NPD) in the temperature range of 5-40 K. Complementary low-temperature second harmonic generation (SHG) measurements were performed in order to confirm the reported dipole order at T*. No change in the rhombohedral symmetry associated with a possible displacive phase transition at T* was observed in the long-range *structural* correlations, and it appears that Mn3TeO6 keeps the same incommensurately modulated magnetic spin structure with the propagation vector k = (0; 0; 0.43) in the whole temperature range from 5 to 24 K.

Title:
Competing electronic instabilities of extended Hubbard models on the honeycomb lattice: A functional renormalization group calculation with high-wave-vector resolution
Authors:
de la Pena, DS; Lichtenstein, J; Honerkamp, C Author Full Names: de la Pena, D. Sanchez; Lichtenstein, J.; Honerkamp, C.
Source:
PHYSICAL REVIEW B, 95 (8):10.1103/PhysRevB.95.085143 FEB 27 2017
Abstract:
We investigate the quantum many-body instabilities for electrons on the honeycomb lattice at half filling with extended interactions, motivated by a description of graphene and related materials. We employ a recently developed fermionic functional renormalization group scheme, which allows for highly resolved calculations of wave-vector dependences in the low-energy effective interactions. We encounter the expected anti-ferromagnetic spin densitywave for a dominant on-site repulsion between electrons, and charge orderwith different modulations for dominant pure nth nearest-neighbor repulsive interactions. Novel instabilities towards incommensurate charge density waves take place when nonlocal density interactions among several bond distances are included simultaneously. Moreover, for more realistic Coulomb potentials in graphene including enough nonlocal terms there is a suppression of charge order due to competition effects between the different charge ordering tendencies, and if the on-site term fails to dominate, the semimetallic state is rendered stable. The possibility of a topological Mott insulator being the favored tendency for dominating second-nearest-neighbor interactions is not realized in our results with high momentum resolution.

Title:
Quasiperiodic Frank-Kasper phases derived from the square-triangle dodecagonal tiling
Authors:
Sadoc, JF; Mosseri, R Author Full Names: Sadoc, Jean-Francois; Mosseri, Remy
Source:
STRUCTURAL CHEMISTRY, 28 (1):63-73; SI 10.1007/s11224-016-0846-2 FEB 2017
Abstract:
Frank-Kasper (F-K) phases form an important set of large-cell crystalline structures describing many intermetallic alloys. They are usually described in term of their atomic environments, with atoms having 12, 14, 15 and 16 neighbours, coded into the canonical Z(p) cells (with p the coordination number), the case p = 12 corresponding to a local icosahedral environment. In addition, the long-range structure is captured by the geometry of a network (called either "major skeleton" or "disclination network") connecting only the non-icosahedral sites (with p 6 not equal 12). Another interesting description, valid for the so-called layered F-K phases, amounts to give simple rules to decorate specific periodic 2d tilings made of triangles and squares and eventually get the 3d periodic F-K phases. Quasicrystalline phases can sometime be found in the vicinity, in the phase diagram, of the F-K crystalline alloys; it is therefore of interest to understand whether and how the standard F-K construction rules can be generalized on top of an underlying quasiperiodic structure. It is in particular natural to investigate how well square-triangle quasiperiodic tilings with dodecagonal symmetry, made of square and (equilateral) triangles, can be used as building frames to generate some F-K-like quasicrystalline structures. We show here how to produce two types of such structures, which are quasiperiodic in a plane and periodic in the third direction, and containing (or not) Z(16) sites.

Title:
Are periodicity and symmetry the properties of a discrete space? (On one paradox of cellular automata)
Authors:
Shevchenko, VY; Krivovichev, SV Author Full Names: Shevchenko, Vladimir Ya; Krivovichev, Sergey V.
Source:
STRUCTURAL CHEMISTRY, 28 (1):45-50; SI 10.1007/s11224-016-0844-4 FEB 2017
Abstract:
We consider a three-color cellular automaton (CA) that acts on a square lattice. In ternary numeral system, the CA has the number 111010011111110111011102010, which corresponds to 3704707887996 in the decimal system. With the finite size of the input row, CA-3704707887996 generates aperiodic structures with repeating self-similar patterns. In order to investigate the formation of periodic patterns by the CA-3704707887996, the input row was used that represents a periodic structure containing variable number of cells. The behavior of the CA-3704707887996 work for the input rows with periods up to 21 cells was studied. All generated patterns were analyzed from the viewpoint of their periodicity along the vertical direction. It was found out that the behavior of the system depending upon the length (l(input)) and structure of the periodic input row is strongly nonlinear. The complexity C of a pattern considered as a size of a unit cell increases exponentially with the increasing l(input) value and can be described by the function C = 1.8986 exp [0.3334 l(input)], with the correlation coefficient R-2 = 0.8967. As a rule, initially the CA generates a metastable aperiodic structure and then adopts a stable regime of generation of a stable periodic pattern. The abstract properties of the CA-3704707887996 have several important consequences for structural chemistry: (1) relatively simple schemes of local interactions of particles may result in the formation of very complex structures depending upon the initial conditions and abstract properties of the interactions; (2) symbolic complexity of the generated patterns increases exponentially depending upon the structure of initial conditions; (3) under certain initial conditions, explosive fluctuations of complexity are possible that lead to the formation of giant superstructures with extremely large periods; and (4) under certain conditions, the border between aperiodic and periodic structures virtually disappears.

Title:
Generalized reciprocal vector sets
Authors:
Gomez-Rodriguez, A; Aragon, JL Author Full Names: Gomez-Rodriguez, A.; Aragon, J. L.
Source:
STRUCTURAL CHEMISTRY, 28 (1):235-238; SI 10.1007/s11224-016-0848-0 FEB 2017
Abstract:
In this work, we present a short review on generalized reciprocal vectors, a field created by Alan L. Mackay. In particular, we discuss the concept of generalized reciprocal vectors, its relation with eutactic stars used in quasicrystallography and their calculation using Moore-Penrose pseudoinverses. Additionally, we propose a plain Gaussian algorithm for this same purpose.

Title:
Tiling approach for the description of the sevenfold symmetry in quasicrystals
Authors:
Madison, AE Author Full Names: Madison, A. E.
Source:
STRUCTURAL CHEMISTRY, 28 (1):57-62; SI 10.1007/s11224-016-0793-y FEB 2017
Abstract:
An example of substitution rules for the construction of heptagonal rhombic tilings is proposed. Rigorous inflation/deflation rules make it possible to expand the tiling up to infinity without additional ad hoc rearrangements. The derived tilings are self-similar and consist of characteristic patterns with seven-pointed stars surrounded by similar seven-pointed stars.

Title:
Mackay clusters and beyond in icosahedral quasicrystals seen from 6D space
Authors:
Sirindil, A; Quiquandon, M; Gratias, D Author Full Names: Sirindil, Abdullah; Quiquandon, Marianne; Gratias, Denis
Source:
STRUCTURAL CHEMISTRY, 28 (1):123-132; SI 10.1007/s11224-016-0843-5 FEB 2017
Abstract:
It is a great pleasure and honour for us to participate to the celebration of the 90th birthday of Alan Mackay, one of the most inspired crystallographers of our time who has been the authentic predecessor of the quasicrystal discovery. We discuss here several ways to construct Mackay-type atomic clusters and others for describing quasicrystalline structures from the standard 6D framework. We show that they are several simple solutions for both the 6D natural cluster and the original Mackay derivation that are consistent with special points of the basic icosahedral 6D lattice and the actually determined clusters in usual cubic 1/1 approximants of the icosahedral phases. This technique works as well for describing the two first shells of the so-called Bergman clusters but the situation is far more complicated for the so-called Tsai cluster that cannot be directly obtained from the icosahedral cut and projection of the simple 6D lattice special points without significantly large differences in the radii of the various orbits with respect to their actual positions in the YbCd icosahedral-type alloys. This shows that the 6D approach using special points as locations of the mean atomic surfaces-although very efficient for constructing initial simple models of the icosahedral phases-requires subsequent refinement techniques, especially in the actual locations and sizes of the various atomic orbits of the implied clusters, for leading to final acceptable structural models.

Title:
Kurt Bruckner's view on the Penrose tiling
Authors:
Steurer, W; Arlitt, S Author Full Names: Steurer, Walter; Arlitt, Sabine
Source:
STRUCTURAL CHEMISTRY, 28 (1):51-56; SI 10.1007/s11224-016-0790-1 FEB 2017
Abstract:
We demonstrate the potential of Kurt Bruckner's 'addition algorithm', which is based on the substitution rule for the generation of the Robinson triangle tiling, a variant of the Penrose tiling. The artist Kurt Bruckner developed his straightforward approach intuitively for the creation of quasiperiodic ornaments. This versatile method can be used for the construction of achiral, homochiral and racemic quasiperiodic ornaments, as well as for the generation of decorated two-level (two-color) Penrose tilings. Therefore, the underlying tiling is always the same kind of Penrose tiling, which is invariant under the action of specific mirror and black/white mirror operations in contrast to unit tiles that are decorated in specific ways. Compared to the underlying classical substitution method the advantage of Kurt Bruckner's approach is its simplicity and versatility for the creation of decorated tilings. Using a vector graphics editor, large and arbitrarily complex quasiperiodic ornaments can be easily generated manually.

Title:
Generalizing crystallography: a tribute to Alan L. Mackay at 90
Authors:
Hargittai, I Author Full Names: Hargittai, Istvan
Source:
STRUCTURAL CHEMISTRY, 28 (1):1-16; SI 10.1007/s11224-016-0766-1 FEB 2017
Abstract:
Alan L. Mackay, one of the rare generalists of our time, was a disciple and follower of J. Desmond Bernal. Mackay has contributed decisively to the development of the science of structures and taught generations to look at the broader picture when determining crystal and molecular structures. He was constantly seeking coherence and regularities in observations and in thought experiments and was aiming at creating concepts on the basis of those regularities. His inquiries prompted him to predict the existence of regular but not periodic crystal structures that are known today as quasicrystals.

Title:
The philosophical significance of Alan Mackay's theoretical discovery of quasicrystals
Authors:
Gilead, A Author Full Names: Gilead, Amihud
Source:
STRUCTURAL CHEMISTRY, 28 (1):249-256; SI 10.1007/s11224-016-0742-9 FEB 2017
Abstract:
Dan Shechtman was the first to discover an actual quasicrystal (on April 8, 1982). He was, however, not the first to discover the pure possibility of this novel structure (the theoretical discovery), which had been excluded from the range of the possibilities of crystals (as it had been fixed by both theoretical and empirical means in the beginning of the twentieth century). Penrose and Mackay, in particular, had contributed to the discovery of the pure possibilities of quasicrystals quite some time before their actual discovery. These pure possibilities are mathematical-structural, and like purely mathematical entities, they do not exist spatiotemporally and causally, whereas actual quasicrystals exist only spatiotemporally and causally. The pure possibilities of quasicrystals do not depend on their actualities, and without them, these actualities would have been theoretically groundless, meaningless, and could not be correctly identified if at all. Hence, Mackay's contribution to the meaning and theoretical basis of the discovery of actual quasicrystals is indispensable.

Title:
Microstructure and electrical resistivity in the GdNi5-xCux intermetallic series
Authors:
Bajorek, A; Chelkowska, G Author Full Names: Bajorek, Anna; Chelkowska, Grazyna
Source:
JOURNAL OF RARE EARTHS, 35 (1):71-78; 10.1016/S1002-0721(16)60176-X JAN 2017
Abstract:
The effect of the Ni/Cu substitution on the electrical resistivity and microstructure of the polycrystalline GdNi5-xCux series was studied. The value of temperature of phase transition (T-ph) estimated from temperature dependence of electrical resistance varied non-linearly across copper doping from 32.5 K (x=0.0) to 29.1 K (x=5.0). The value of residual resistivity (rho(o)) estimated at low temperature range decreased from 27.28 mu Omega cm (x=0.0) to 9.44 mu Omega cm (x=5.0), which was discussed as the influence of microstructure. In order to describe the temperature dependence of resistivity rho(T) a variety of approaches were applied due to different scattering mechanisms occurring at high and low temperature ranges. The change within rho(T) curvature was evidenced at low temperature range across copper doping. The temperature variation of the resistivity was quite peculiar for Cu-rich compounds (x=4.8, x=5.0), which might be correlated with the incommensurate magnetic structure derived from the weakly negative interaction between the nearest neighbours of Gd. The correlation between microstructure and resistivity was observed.

Update: 16-Mar-2017


Title:
Interfacial free energy and medium range order: Proof of an inverse of Frank's hypothesis
Authors:
Lee, GW; Cho, YC; Lee, B; Kelton, KF Author Full Names: Lee, Geun Woo; Cho, Yong Chan; Lee, Byeongchan; Kelton, Kenneth F.
Source:
PHYSICAL REVIEW B, 95 (5):10.1103/PhysRevB.95.054202 FEB 13 2017
Abstract:
We study the relation of crystal-liquid interfacial free energy and medium range order in the quasicrystal-forming Ti37Zr42Ni21 liquid from undercooling experiment and ab initio molecular dynamics (MD) simulation. Adding a small amount of Ag to the liquid significantly reduces the degree of undercooling, which is suggestive of small interfacial free energy, and thus very similar atomic configuration between the liquid and the icosahedral quasicrystal phases. Using ab initioMDstudy, we find that Ag atoms predominantly form a bond with Zr atoms in the short range and, further, Ag-Zr pairs are extended in the liquid, as amedium range orderwhich is identical to the global structural feature reported recently [Liu et al., Phys. Rev. Lett. 105, 155501 (2010)]. This result may expect extremely small undercooling if the icosahedral medium range order exists in a liquid forming an icosahedral quasicrystal, which implies the ambiguity of clear distinction of heterogeneous and homogeneous nucleation.

Title:
Non-Fermi surface nesting driven commensurate magnetic ordering in Fe-doped Sr(2)RuO4
Authors:
Zhu, M; Shanavas, KV; Wang, Y; Zou, T; Sun, WF; Tian, W; Garlea, VO; Podlesnyak, A; Matsuda, M; Stone, MB; Keavney, D; Mao, ZQ; Singh, DJ; Ke, X Author Full Names: Zhu, M.; Shanavas, K. V.; Wang, Y.; Zou, T.; Sun, W. F.; Tian, W.; Garlea, V. O.; Podlesnyak, A.; Matsuda, M.; Stone, M. B.; Keavney, D.; Mao, Z. Q.; Singh, D. J.; Ke, X.
Source:
PHYSICAL REVIEW B, 95 (6):10.1103/PhysRevB.95.054413 FEB 10 2017
Abstract:
Sr2RuO4, an unconventional superconductor, is known to possess an incommensurate spin-density wave instability driven by Fermi surface nesting. Here we report a static spin-density wave ordering with a commensurate propagation vector q(c) = ( 0.25 0.25 0) in Fe-doped Sr2RuO4, despite the magnetic fluctuations persisting at the incommensurate wave vectors q(ic) = ( 0.30.3L) as in the parent compound. The latter feature is corroborated by the first-principles calculations, which showthat Fe substitution barely changes the nesting vector of the Fermi surface. These results suggest that in addition to the known incommensurate magnetic instability, Sr2RuO4 is also in proximity to a commensurate magnetic tendency that can be stabilized via Fe doping.

Title:
Non-Fermi surface nesting driven commensurate magnetic ordering in Fe-doped Sr2RuO4
Authors:
Zhu, M; Shanavas, KV; Wang, Y; Zou, T; Sun, WF; Tian, W; Garlea, VO; Podlesnyak, A; Matsuda, M; Stone, MB; Keavney, D; Mao, ZQ; Singh, DJ; Ke, X Author Full Names: Zhu, M.; Shanavas, K. V.; Wang, Y.; Zou, T.; Sun, W. F.; Tian, W.; Garlea, V. O.; Podlesnyak, A.; Matsuda, M.; Stone, M. B.; Keavney, D.; Mao, Z. Q.; Singh, D. J.; Ke, X.
Source:
PHYSICAL REVIEW B, 95 (5):10.1103/PhysRevB.95.054413 FEB 10 2017
Abstract:
Sr2RuO4, an unconventional superconductor, is known to possess an incommensurate spin-density wave instability driven by Fermi surface nesting. Here we report a static spin-density wave ordering with a commensurate propagation vector q(c) = (0.25 0.25 0) in Fe-doped Sr2RuO4, despite the magnetic fluctuations persisting at the incommensurate wave vectors q(ic) = (0.30.3L) as in the parent compound. The latter feature is corroborated by the first-principles calculations, which show that Fe substitution barely changes the nesting vector of the Fermi surface. These results suggest that in addition to the known incommensurate magnetic instability, Sr2RuO4 is also in proximity to a commensurate magnetic tendency that can be stabilized via Fe doping.

Title:
Incommensurate charge ordered states in the t-t '-J model
Authors:
Choubey, P; Tu, WL; Lee, TK; Hirschfeld, PJ Author Full Names: Choubey, Peayush; Tu, Wei-Lin; Lee, Ting-Kuo; Hirschfeld, P. J.
Source:
NEW JOURNAL OF PHYSICS, 19 10.1088/1367-2630/19/1/013028 JAN 20 2017
Abstract:
We study the incommensurate charge ordered states in the t-t'-J model using the Gutzwiller mean field theory on large systems. In particular, we explore the properties of incommensurate charge modulated states referred to as nodal pair density waves (nPDW) in the literature. nPDW states intertwine site and bond charge order with modulated d-wave pair order, and are characterized by a nonzero amplitude of uniform pairing; they also manifest a dominant intra-unit cell d-density wave form factor. To compare with a recent scanning tunneling microscopy (STM) study (Hamidian et al 2015 Nat. Phys. 12 150) of the cuprate superconductor BSCCO-2212, we compute the continuum local density of states (LDOS) at a typicalSTM tip height using the Wannier function based approach. By Fourier transforming Cu and O sub-lattice LDOS we also obtain bias-dependent intra-unit cell form factors and spatial phase difference. We find that in then PDW state the behavior of form factors and spatial phase difference as a function of energy agrees remarkably well with the experiment. This is in contrast to commensurate charge modulated states, which we show do not agree with experiment. We propose that then PDW states are good candidates for the charge density wave phase observed in the superconducting state of underdoped cuprates.

Update: 9-Mar-2017


Title:
Tuning Crystal Structures and Thermoelectric Properties through Al Doping in ReSi1.75
Authors:
Wang, F; Veremchuk, I; Lidin, S Author Full Names: Wang, Fei; Veremchuk, Igor; Lidin, Sven
Source:
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2017 (1):47-55; 10.1002/ejic.201600792 JAN 2017
Abstract:
Binary rhenium silicide, ReSi1.75, and its aluminium-doped variants have been synthesized. Their crystal structures were characterized by X-ray diffraction, solved and refined through the use of superspace group models. The binary un-doped ReSi1.75 is a commensurate (supercell) structure of the previously well-known MoSi2-type structure. Al doping renders an incommensurate structure that was solved and refined, and reported for the first time. The thermoelectric properties of these compounds were also measured, including their electrical resistivities, thermal conductivities, and Seebeck coefficients. Compared with the commensurate structure of binary ReSi1.75, the Al-doped incommensurate phase exhibits lower lattice thermal conductivity, lower electrical resistivity, a higher Seebeck coefficient, and ultimately a much higher figure of merit (ZT). The cause of the structural incommensuration by Al doping was studied through the use of first-principle calculations. The relationship between the incommensurability and the improved thermoelectric properties is also discussed.

Title:
The true structural periodicities and superspace group descriptions of the prototypical incommensurate composite materials: Alkane/urea inclusion compounds
Authors:
Couzi, M; Guillaume, F; Harris, KDM; Palmer, BA; Christensen, K; Collins, SP Author Full Names: Couzi, Michel; Guillaume, Francois; Harris, Kenneth D. M.; Palmer, Benjamin A.; Christensen, Kirsten; Collins, Stephen P.
Source:
EPL, 116 (5):10.1209/0295-5075/116/56001 DEC 2016
Abstract:
The prototypical family of incommensurate composite materials are the n-alkane/urea inclusion compounds, in which n-alkane guest molecules are arranged in a periodic manner along one-dimensional tunnels in a urea host structure, with an incommensurate relationship between the periodicities of the host and guest substructures along the tunnel. We develop interpretations of the structural periodicities, superspace group descriptions and symmetry properties of the low-temperature phases of n-alkane/urea inclusion compounds, based in part on a high-resolution synchrotron single-crystal X-ray diffraction study of n-nonadecane/urea. Specifically, we prove that, on passing from phase I to phase II, the C-centering of the orthohexagonal unit cell is lost for both the host and guest substructures, and that the symmetries of all phases I, II and III are described completely by (3+1)-dimensional superspace groups. Copyright (C) EPLA, 2016

Title:
Commensurate-incommensurate transition and domain wall dynamics of adsorbed overlayers on a honeycomb substrate
Authors:
Elder, KR; Achim, CV; Granato, E; Ying, SC; Ala-Nissila, T Author Full Names: Elder, K. R.; Achim, C. V.; Granato, E.; Ying, S. C.; Ala-Nissila, T.
Source:
EPL, 116 (5):10.1209/0295-5075/116/56002 DEC 2016
Abstract:
We introduce an effective one-mode phase-field crystal model for studying the commensurate-incommensurate transition and domain wall dynamics of the (root 3 x root 3) R30 degrees. phase found in systems such as Xe/Pt(111), or Xe and Kr on graphite. The model allows us to study large systems where the domain walls can be separated over large macroscopic distances and at the same time incorporate the microscopic details of the domain wall structures. The resulting phase diagram shows that an intermediate stripe incommensurate phase always separates the commensurate phase from the honeycomb incommensurate phases. The energy of the domain wall crossing is investigated. We also find that near a step edge, the domain walls tend to align perpendicularly to the step edge, in agreement with recent experimental observations. Copyright (C) EPLA, 2016

Title:
Thermoelectric properties of layered calcium cobaltite Ca3Co4O9 from hybrid functional first-principles calculations
Authors:
Lemal, S; Varignon, J; Bilc, DI; Ghosez, P Author Full Names: Lemal, Sebastien; Varignon, Julien; Bilc, Daniel I.; Ghosez, Philippe
Source:
PHYSICAL REVIEW B, 95 (7):10.1103/PhysRevB.95.075205 FEB 9 2017
Abstract:
Using a combination of first-principles calculations based on density functional theory and Boltzmann semiclassical transport theory, we compute and study the properties of pristine layered calcium cobaltite Ca3Co4O9. We model the system with the B1WC hybrid functional. Two supercells of increasing size which approximate the incommensurate crystallographic structure of the compound are studied and we determine their structural, magnetic, and electronic properties. It is found that the B1WC hybrid functional is appropriate to reproduce the structural, electronic, and magnetic properties, which are then extensively discussed. From the electronic band structure, the Seebeck (S) and electrical resistivity (rho) tensors are computed using Boltzmann transport theory within the constant relaxation-time approximation. The differences between the diagonal components are detailed and reveal a strong in-plane anisotropy of the properties. The qualitative behavior of the averaged in-plane properties, S-// and rho(//), is consistent with the measurements reported in the literature. Our calculation clarifies and provides a broad picture of the evolution of the thermoelectric properties with both carrier density and temperature, and suggests that the change in S-// and rho(//) around 100 K is not necessarily related to the magnetic transitions occurring around 100 K.

Title:
Quasicrystalline nanocrystal superlattice with partial matching rules
Authors:
Ye, XC; Chen, J; Irrgang, ME; Engel, M; Dong, AG; Glotzer, SC; Murray, CB Author Full Names: Ye, Xingchen; Chen, Jun; Irrgang, M. Eric; Engel, Michael; Dong, Angang; Glotzer, Sharon C.; Murray, Christopher B.
Source:
NATURE MATERIALS, 16 (2):214-219; 10.1038/NMAT4759 FEB 2017
Abstract:
Expanding the library of self-assembled superstructures provides insight into the behaviour of atomic crystals and supports the development of materials with mesoscale order(1,2). Here we build on recent findings of soft matter quasicrystals (3-6) and report a quasicrystalline binary nanocrystal superlattice that exhibits correlations in the form of partial matching rules reducing tiling disorder. We determine a three-dimensional structure model through electron tomography(7,8) and direct imaging of surface topography. The 12-fold rotational symmetry of the quasicrystal is broken in sublayers, forming a random tiling of rectangles, large triangles and small triangles with 6-fold symmetry. We analyse the geometry of the experimental tiling and discuss factors relevant for the stabilization of the quasicrystal. Our joint experimental-computational study demonstrates the power of nanocrystal superlattice engineering and further narrows the gap between the richness of crystal structures found with atoms and in soft matter assemblies.

Update: 22-Feb-2017


Title:
Critical scattering and incommensurate phase transition in antiferroelectric PbZrO3 under pressure
Authors:
Burkovsky, RG; Bronwald, I; Andronikova, D; Wehinger, B; Krisch, M; Jacobs, J; Gambetti, D; Roleder, K; Majchrowski, A; Filimonov, AV; Rudskoy, AI; Vakhrushev, SB; Tagantsev, AK Author Full Names: Burkovsky, R. G.; Bronwald, I.; Andronikova, D.; Wehinger, B.; Krisch, M.; Jacobs, J.; Gambetti, D.; Roleder, K.; Majchrowski, A.; Filimonov, A. V.; Rudskoy, A. I.; Vakhrushev, S. B.; Tagantsev, A. K.
Source:
Scientific Reports, 7 10.1038/srep41512 JAN 30 2017
Abstract:
Antiferroelectric lead zirconate is the key ingredient in modern ferroelectric and piezoelectric functional solid solutions. By itself it offers opportunities in new-type non-volatile memory and energy storage applications. A highly useful and scientifically puzzling feature of this material is the competition between the ferro- and antiferroelectric phases due to their energetic proximity, which leads to a challenge in understanding of the critical phenomena driving the formation of the antiferroelectric structure. We show that application of hydrostatic pressure drastically changes the character of critical lattice dynamics and enables the soft-mode-driven incommensurate phase transition sequence in lead zirconate. In addition to the long known cubic and antiferroelectric phases we identify the new non-modulated phase serving as a bridge between the cubic and the incommensurate phases. The pressure effect on ferroelectric and incommensurate critical dynamics shows that lead zirconate is not a single-instability-driven system.

Title:
Observation of a Charge Density Wave Incommensuration Near the Superconducting Dome in CuxTiSe2
Authors:
Kogar, A; de la Pena, GA; Lee, S; Fang, Y; Sun, SXL; Lioi, DB; Karapetrov, G; Finkelstein, KD; Ruff, JPC; Abbamonte, P; Rosenkranz, S Author Full Names: Kogar, A.; de la Pena, G. A.; Lee, Sangjun; Fang, Y.; Sun, S. X. -L.; Lioi, D. B.; Karapetrov, G.; Finkelstein, K. D.; Ruff, J. P. C.; Abbamonte, P.; Rosenkranz, S.
Source:
PHYSICAL REVIEW LETTERS, 118 (2):10.1103/PhysRevLett.118.027002 JAN 11 2017
Abstract:
X-ray diffraction was employed to study the evolution of the charge density wave (CDW) in CuxTiSe2 as a function of copper intercalation in order to clarify the relationship between the CDW and superconductivity. The results show a CDWincommensuration arising at an intercalation value coincident with the onset of superconductivity at around x = 0.055(5). Additionally, it was found that the charge density wave persists to higher intercalant concentrations than previously assumed, demonstrating that the CDW does not terminate inside the superconducting dome. A charge density wave peak was observed in samples up to x = 0.091(6), the highest copper concentration examined in this study. The phase diagram established in this work suggests that charge density wave incommensuration may play a role in the formation of the superconducting state.

Update: 16-Feb-2017


Title:
Multiple quasicrystal approximants with the same lattice parameters in Al-Cr-Fe-Si alloys
Authors:
He, ZB; Li, H; Ma, HK; Li, GW Author Full Names: He, Zhanbing; Li, Hua; Ma, Haikun; Li, Guowu
Source:
SCIENTIFIC REPORTS, 7 10.1038/srep40510 JAN 13 2017
Abstract:
By means of atomic-resolution high-angle annular dark-field scanning transmission electron microscopy, we found three types of giant approximants of decagonal quasicrystal in Al-Cr-Fe-Si alloys, where each type contains several structural variants possessing the same lattice parameters but different crystal structures. The projected structures of these approximants along the pseudo-tenfold direction were described using substructural blocks. Furthermore, the structural relationship and the plane crystallographic groups in the (a, c) plan of these structural variants was also discussed. The diversity of quasicrystal approximants with the same lattice parameters was shown to be closely related to the variety of shield-like tiles and their tiling patterns.

Title:
A general algorithm for generating isotropy subgroups in superspace
Authors:
Stokes, HT; Campbell, BJ Author Full Names: Stokes, Harold T.; Campbell, Branton J.
Source:
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 73 4-13; 10.1107/S2053273316017629 1 JAN 2017
Abstract:
This paper presents a general algorithm for generating the isotropy subgroups of superspace extensions of crystallographic space groups involving arbitrary superpositions of multi-k order parameters from incommensurate and commensurate k vectors. Several examples are presented in detail in order to illuminate each step of the algorithm. The practical outcome is that one can now start with any commensurate parent crystal structure and generate a structure model for any conceivable incommensurate modulation of that parent, fully parameterized in terms of order parameters of irreducible representations at the relevant wavevectors. The resulting modulated structures have (3 + d)-dimensional superspace-group symmetry. Because incommensurate structures are now commonly encountered in the context of many scientifically and technologically important functional materials, the opportunity to apply the powerful methods of group representation theory to this broader class of structural distortions is very timely.

Title:
To superspace and beyond
Authors:
Senn, MS Author Full Names: Senn, Mark S.
Source:
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 73 1-3; 10.1107/S2053273316019902 1 JAN 2017

Update: 8-Feb-2017


Title:
Field-induced magnetic states in holmium tetraboride
Authors:
Brunt, D; Balakrishnan, G; Wildes, AR; Ouladdiaf, B; Qureshi, N; Petrenko, OA Author Full Names: Brunt, D.; Balakrishnan, G.; Wildes, A. R.; Ouladdiaf, B.; Qureshi, N.; Petrenko, O. A.
Source:
PHYSICAL REVIEW B, 95 (2):10.1103/PhysRevB.95.024410 JAN 11 2017
Abstract:
A study of the zero field and field induced magnetic states of the frustrated rare earth tetraboride HoB4 has been carried out using single crystal neutron diffraction complemented by magnetization measurements. In zero field, HoB4 shows magnetic phase transitions at T-N1 = 7.1 K to an incommensurate state with a propagation vector (delta, delta, delta'), where delta = 0.02 and delta' = 0.43 and at T-N2 = 5.7 K to a noncollinear commensurate antiferromagnetic structure. Polarized neutron diffraction measurements in zero field have revealed that the incommensurate reflections, albeit much reduced in intensity, persist down to 1.5 K despite antiferromagnetic ordering at 5.7 K. At lower temperatures, application of a magnetic field along the c axis initially re-establishes the incommensurate phase as the dominant magnetic state in a narrow field range, just prior to HoB4 ordering with an up-up-down ferrimagnetic structure characterized by the (h k 1/3)-type reflections between 18 and 24 kOe. This field range is marked by the previously reported M/M-sat = 1 3 magnetization plateau, which we also see in our magnetization measurements. The region between 21 and 33 kOe is characterized by the increase in the intensity of the antiferromagnetic reflections, such as (100), the maximum of which coincides with the appearance of the narrow magnetization plateau with M/M-sat approximate to 3/5. Further increase of the magnetic field results in the stabilization of a polarized state above 33 kOe, while the incommensurate reflections are clearly present in all fields up to 59 kOe. We propose the H-T phase diagram of HoB4 for the H parallel to c containing both stationary and transitionary magnetic phases which overlap and show significant history dependence.

Title:
Gapped excitation in dense Kondo lattice CePtZn
Authors:
Harriger, L; Disseler, SM; Gunasekera, J; Rodriguez-Rivera, J; Pixley, J; Manfrinetti, P; Dhar, SK; Singh, DK Author Full Names: Harriger, L.; Disseler, S. M.; Gunasekera, J.; Rodriguez-Rivera, J.; Pixley, J.; Manfrinetti, P.; Dhar, S. K.; Singh, D. K.
Source:
PHYSICAL REVIEW B, 95 (4):10.1103/PhysRevB.95.041102 JAN 10 2017
Abstract:
We report on neutron scattering and muon spin relaxation measurements of dense Kondo lattice CePtZn. The system develops long-range incommensurate magnetic order as the temperature is reduced below T-N = 1.75 K. Interestingly, a Q-independent gap at E = 0.65 meV in the energy spectrum is found to co-exist with the long-range magnetic order. The gap persists to a very high temperature of T similar or equal to 100 K. The Q-independent characteristic and its persistence to high temperature hint that the gapped excitation may be manifesting the excited state of the ground-state doublet of the crystal-field energy levels. However, the observed broadness in the linewidth with distinct temperature and field dependencies makes it a nontrivial phenomenon. Qualitative analysis of the experimental data suggests the possible co-existence of a local critical behavior, which is onset near the critical field of H similar or equal to 3 T, with the crystal-field excitation in the dynamic properties.

Title:
Mixed-mode crack tip loading and crack deflection in 1D quasicrystals
Authors:
Wang, Z; Scheel, J; Ricoeur, A Author Full Names: Wang, Zhibin; Scheel, Johannes; Ricoeur, Andreas
Source:
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 122 (12):10.1007/s00339-016-0570-1 DEC 2016
Abstract:
Quasicrystals (QC) are a new class of materials besides crystals and amorphous solids and have aroused much attention of researchers since they were discovered. This paper presents a generalized fracture theory including the J-integral and crack closure integrals, relations between J(1), J(2) and the stress intensity factors as well as the implementation of the near-tip stress and displacement solutions of 1D QC. Different crack deflection criteria, i.e. the J-integral and maximum circumferential stress criteria, are investigated for mixed-mode loading conditions accounting for phonon-phason coupling. One focus is on the influence of phason stress intensity factors on crack deflection angles.

Update: 1-Feb-2017


Title:
Electronic structure and X-ray magnetic circular dichroism in the Ni-Mn-Ga Heusler alloys
Authors:
Antonov, VN; Bekenov, LV; Uba, S; Bonda, A; Uba, L Author Full Names: Antonov, V. N.; Bekenov, L. V.; Uba, S.; Bonda, A.; Uba, L.
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 695 1826-1837; 10.1016/j.jallcom.2016.11.016 FEB 25 2017
Abstract:
The electronic structure and X-ray magnetic circular dichroism (XMCD) spectra of the Ni2MnGa and Cu doped Ni2MnGa Heusler alloys were investigated theoretically from first principles, using the fully relativistic Dirac linear MT-orbital (LMTO) band structure method. Densities of valence states, orbital and spin magnetic moments are analyzed and discussed. The electronic and magnetic structure of Ni-Mn-Ga Heusler alloys were investigated for the cubic austenitic and modulated 7M-like incommensurate martensitic phases. The X-ray absorption spectra ( XAS) and XMCD at the Mn, Ni, Ga, and Cu L-2,L-3,L- and Mn, Ni, and Ga K edges were investigated theoretically from first principles. The origin of the XMCD spectra in the Ni2MnGa compound is examined. The ab initio calculations reproduce well experimental XAS and XMCD spectra. The XAS at the Mn L-2,L-3 edges remains mostly unchanged through martensitic phase transition. A fingerprint of the martensitic phase transition has been found in the Ni L-2,L-3 XAS spectra. The experimental Ni L-3 XAS has a pronounced shoulder at the L-3 peak at around 853 eV. This peak is nearly suppressed in the martensitic state in comparison with the austenitic phase due to the lifting of the degeneracy in the Ni 3d related unoccupied electronic states. The XMCD of the martensitic phase is increased compared to the XMCD of the austenite phase at the Ni and Mn L-2,L-3 edges. (C) 2016 Elsevier B.V. All rights reserved.

Title:
Incommensurately modulated structure and spectroscopic properties of CaGd2(MoO4)(4):Ho3+/Yb3+ phosphors for up-conversion applications
Authors:
Lim, CS; Atuchin, VV; Aleksandrovsky, AS; Molokeev, MS; Oreshonkov, AS Author Full Names: Lim, Chang Sung; Atuchin, Victor V.; Aleksandrovsky, Aleksandr S.; Molokeev, Maxim S.; Oreshonkov, Aleksandr S.
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 695 737-746; 10.1016/j.jallcom.2016.06.134 FEB 25 2017
Abstract:
CaGd2(MoO4)(4):Ho3+/Yb3+ phosphors doped by Ho3+ and Yb3+ (Ho3+ = 0 and 0.05, and Yb3+ = 0, 0.35, 0.40, 0.45 and 0.50) were successfully synthesized by the microwave sol-gel method. The synthesized particles, being formed after heat-treatment at 900 degrees C for 16 h, showed a well crystallized morphology. All compounds are (3 + 2)D incommensurately modulated with superspace group I4(1)/alpha(alpha,beta,0)00(-beta,alpha,0)00. It was found that parameter (alpha(2) + beta(2))(1)/(2) is proportional to cell parameter a for all studied compositions and, therefore, modulation vector k is the same for all known CaRE2(MoO4)(4) compounds. The modulation vector invariance is a specific and valuable feature of this type of the structure. Under the excitation at 980 nm, the doped particles exhibited the yellow emission composed of green (545-nm) and red (655-nm) emission bands due to frequency upconversion (UC). The pump power dependence and CIE chromaticity of the UC emission were evaluated. The shape of UC bands in CaGd2(MoO4)(4):Ho3+/Yb3+ is dependent on the Yb content due to the influence of the crystal field affecting a holmium ion. 13 Raman-active modes of the CaGd2(MoO4)(4) lattice were identified via a comparison of experimental Raman spectra and the lattice dynamics simulation results. Four additional Raman lines were found in the region of stretching vibrations and, at least, two additional modes are present in the bending mode region. These additional modes are ascribed to incommensurate crystal lattice modulation. Luminescence bands of Ho ions are severely broadened due to a statistical disorder in the CaGd2-xYby (MoO4)(4) lattice. (C) 2016 Published by Elsevier B.V.

Title:
Commensurate-incommensurate magnetic phase transition in the new Yb1-xLuxMn6Sn6 compounds
Authors:
Eichenberger, L; Venturini, G; Malaman, B; Nataf, L; Baudelet, F; Mazet, T Author Full Names: Eichenberger, L.; Venturini, G.; Malaman, B.; Nataf, L.; Baudelet, F.; Mazet, T.
Source:
JOURNAL OF ALLOYS AND COMPOUNDS, 695 286-293; 10.1016/j.jallcom.2016.10.191 FEB 25 2017
Abstract:
We investigate the magnetic properties of the new Yb1-xLuxMn6Sn6 (0.00 <= x <= 1.00) alloys from AC/DC magnetization and powder neutron diffraction experiments. Room-temperature XANES measurements at Yb L-3 edge indicate that Yb is in an intermediate valent state (upsilon(Yb) similar to 2.6) in the whole Yb1-xLuxMn6Sn6 series. In these compounds only the Mn sublattice magnetically orders with an atomic Mn moment close to m(Mn) similar to 2.2 mu(B) at 2 K throughout the series. Lu substitution yields a crossover from ferromagnetism to antiferromagnetism of the Mn sublattice. In RMn6Sn6 compounds, this is the first time that such transition of the Mn sublattice is induced by substitution on the R site. The enhancement of the antiferromagnetic interactions likely results from modification in valence electron concentration since intermediate valent Yb is replaced by trivalent Lu. (C) 2016 Elsevier B.V. All rights reserved.

Title:
Pushing the limits of crystallography
Authors:
Wolny, J; Buganski, I; Kuczera, P; Strzalka, R Author Full Names: Wolny, Janusz; Buganski, Ireneusz; Kuczera, Pawel; Strzalka, Radoslaw
Source:
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 49 2106-2115; 10.1107/S160057671601637X 6 DEC 2016
Abstract:
A very serious concern of scientists dealing with crystal structure refinement, including theoretical research, pertains to the characteristic bias in calculated versus measured diffraction intensities, observed particularly in the weak reflection regime. This bias is here attributed to corrective factors for phonons and, even more distinctly, phasons, and credible proof supporting this assumption is given. The lack of a consistent theory of phasons in quasicrystals significantly contributes to this characteristic bias. It is shown that the most commonly used exponential Debye-Waller factor for phasons fails in the case of quasicrystals, and a novel method of calculating the correction factor within a statistical approach is proposed. The results obtained for model quasiperiodic systems show that phasonic perturbations can be successfully described and refinement fits of high quality are achievable. The standard Debye-Waller factor for phonons works equally well for periodic and quasiperiodic crystals, and it is only in the last steps of a refinement that different correction functions need to be applied to improve the fit quality.

Title:

Update: 19-Jan-2017


Title:
K8Nb7P7O39: a new type of complicated incommensurately modulated structure and photoluminescence properties of Eu3+-doped solid solutions
Authors:
Zhao, D; Cui, JY; Han, HX; Li, C Author Full Names: Zhao, Dan; Cui, Jun-Yan; Han, Hong-Xian; Li, Can
Source:
JOURNAL OF MATERIALS CHEMISTRY C, 4 (48):11436-11448; 10.1039/c6tc03022j 2016
Abstract:
A new type of potassium niobium phosphate, K8Nb7P7O39, has been prepared and its structure has been determined by single crystal X-ray diffraction analysis. The results show that it crystallizes in a novel (3 + 1)-dimensional incommensurately modulated structure with a triclinic superspace group P (1) over bar(alpha beta gamma)O and modulation vector q = -0.35281a* + 0.17630b* + 0.25807c*. The structure of K8Nb7P7O39 contains [K-3.66](infinity) N, [K-4.34](infinity) N and [Nb7P7O39](infinity) N layers alternately stacked along the c-axis. In this structure, seven not fully occupied K atoms (six of them come from the [K-3.66](infinity) N layer and the remaining one comes from the [K-4.34]infinity N layer) are thought to be the dominant factors in driving the structural modulation. The strong occupational modulation in combination with positional modulation of these seven K atoms can be described by crenel-type modulation functions. Furthermore, elemental composition, UV-Vis absorption spectrum, SEM morphology and photoluminescence properties induced by Eu3+-doping have been studied for K8Nb7P7O39. The excitation spectrum covers a wide range from 362 to 465 nm and it matches well with the emission of near-UV InGaN-based LED chips and bluish-green LED chips, indicating that K8Nb7P7O39: Eu3+ has potential as a red-emitting phosphor for LED applications.

Title:
Generation of Basis Vectors for Magnetic Structures and Displacement Modes
Authors:
Davies, ZL; Wills, AS Author Full Names: Davies, Z. L.; Wills, A. S.
Source:
ADVANCES IN CONDENSED MATTER PHYSICS, 10.1155/2016/3960145 2016
Abstract:
Increasing attention is being focused on the use of symmetry-adapted functions to describe magnetic structures, structural distortions, and incommensurate crystallography. Though the calculation of such functions iswell developed, significant difficulties can arise such as the generation of too many or too few basis functions to minimally span the linear vector space. We present an elegant solution to these difficulties using the concept of basis sets and discuss previous work in this area using this concept. Further, we highlight the significance of unitary irreducible representations in this method and provide the first validation that the irreducible representations of the crystallographic space groups tabulated by Kovalev are unitary.

Title:
K8Nb7P7O39: a new type of complicated incommensurately modulated structure and photoluminescence properties of Eu3+-doped solid solutions
Authors:
Zhao, D; Cui, JY; Han, HX; Li, C Author Full Names: Zhao, Dan; Cui, Jun-Yan; Han, Hong-Xian; Li, Can
Source:
JOURNAL OF MATERIALS CHEMISTRY C, 4 (48):11436-11448; 10.1039/c6tc03022j 2016
Abstract:
A new type of potassium niobium phosphate, K8Nb7P7O39, has been prepared and its structure has been determined by single crystal X-ray diffraction analysis. The results show that it crystallizes in a novel (3 + 1)-dimensional incommensurately modulated structure with a triclinic superspace group P (1) over bar(alpha beta gamma)O and modulation vector q = -0.35281a* + 0.17630b* + 0.25807c*. The structure of K8Nb7P7O39 contains [K-3.66](infinity) N, [K-4.34](infinity) N and [Nb7P7O39](infinity) N layers alternately stacked along the c-axis. In this structure, seven not fully occupied K atoms (six of them come from the [K-3.66](infinity) N layer and the remaining one comes from the [K-4.34]infinity N layer) are thought to be the dominant factors in driving the structural modulation. The strong occupational modulation in combination with positional modulation of these seven K atoms can be described by crenel-type modulation functions. Furthermore, elemental composition, UV-Vis absorption spectrum, SEM morphology and photoluminescence properties induced by Eu3+-doping have been studied for K8Nb7P7O39. The excitation spectrum covers a wide range from 362 to 465 nm and it matches well with the emission of near-UV InGaN-based LED chips and bluish-green LED chips, indicating that K8Nb7P7O39: Eu3+ has potential as a red-emitting phosphor for LED applications.

Title:
Generation of Basis Vectors for Magnetic Structures and Displacement Modes
Authors:
Davies, ZL; Wills, AS Author Full Names: Davies, Z. L.; Wills, A. S.
Source:
ADVANCES IN CONDENSED MATTER PHYSICS, 10.1155/2016/3960145 2016
Abstract:
Increasing attention is being focused on the use of symmetry-adapted functions to describe magnetic structures, structural distortions, and incommensurate crystallography. Though the calculation of such functions iswell developed, significant difficulties can arise such as the generation of too many or too few basis functions to minimally span the linear vector space. We present an elegant solution to these difficulties using the concept of basis sets and discuss previous work in this area using this concept. Further, we highlight the significance of unitary irreducible representations in this method and provide the first validation that the irreducible representations of the crystallographic space groups tabulated by Kovalev are unitary.

Update: 12-Jan-2017


Title:
Incommensurate spin density wave as a signature of spin-orbit coupling and precursor of topological superconductivity
Authors:
Farrell, A; Wu, PK; Kao, YJ; Pereg-Barnea, T Author Full Names: Farrell, Aaron; Wu, P. -K.; Kao, Y. -J.; Pereg-Barnea, T.
Source:
PHYSICAL REVIEW B, 94 (21):10.1103/PhysRevB.94.214424 DEC 22 2016
Abstract:
On a square lattice, the Hubbard model at half filling reduces to the Heisenberg model and exhibits antiferromagnetism. When doped away from half filling this model gives rise to d-wave superconductivity. This behavior is reminiscent of the phenomenology of the cuprate family with their high T(c)d-wave superconductivity and their antiferromagnetic parent compound. It is therefore interesting to study an extension of the Hubbard model which includes spin orbit coupling. We have previously studied this model away from half filling [see, for example, Farrell and Pereg-Barnea, Phys. Rev. B 89, 035112 (2014)] and found that the addition of spin-orbit coupling and Zeeman field leads to topological superconductivity with d + id pairing function. In this paper we are interested in the 'parent compound' of this state. Namely, we study the half filling, strong coupling limit of the square lattice Hubbard model with spin orbit coupling and Zeeman field. The strong coupling expansion of the model is a spin model which contains compass anisotropy and Dzyaloshinsky-Moriya interaction on top of the usual Heisenberg term. We analyze this spin model classically and find an incommensurate spin density wave (ISDW) for low Zeeman fields. This ISDWhas a wave vector (Q) over right arrow which deviates from (pi, pi) by an amount which is proportional to the spin-orbit coupling and can therefore serve as a signature. We study the stability of the ISDW phase using spin wave theory and find a stable and an unstable region. At higher but moderate Zeeman fields we find a tilted antiferromagnet and a ferromagnet at high Zeeman fields.

Title:
Anisotropic spin fluctuations in Sr2RuO4: Role of spin-orbit coupling and induced strain
Authors:
Cobo, S; Ahn, F; Eremin, I; Akbari, A Author Full Names: Cobo, Sergio; Ahn, Felix; Eremin, Ilya; Akbari, Alireza
Source:
PHYSICAL REVIEW B, 94 (22):10.1103/PhysRevB.94.224507 DEC 14 2016
Abstract:
We analyze the spin anisotropy of themagnetic susceptibility of Sr2RuO4 in the presence of spin-orbit coupling and anisotropic strain using quasi-two-dimensional tight-binding parametrization fitted to the angle-resolved photoemission spectroscopy results. Similar to the previous observations we find the in-plane polarization of the low-q magnetic fluctuations and the out-of-plane polarization of the incommensurate magnetic fluctuation at the nestingwave-vector Q(1) = (2/3 pi, 2/3 pi) but also nearly isotropic fluctuations nearQ(2) = (pi/6, pi/6). Furthermore, one finds that, apart from the high-symmetry direction of the tetragonal Brillouin zone, the magnetic anisotropy is maximal, i. e., chi(xx) not equal chi(yy) not equal chi(zz) reflected in the x polarization of the intraband nestingwave-vectorQ(3) = (pi/2, pi). This is a consequence of the orbital anisotropy of the t(2g) orbitals in momentum space. We also study how the magnetic anisotropy evolves in the presence of the strain and find strong Ising-like ferromagnetic fluctuations near the Lifshitz transition for the xy band.

Title:
Vacancy pairing and superstructure in the high-pressure silicate K1.5Mg2Si2O7H0.5: a new potential host for potassium in the deep Earth
Authors:
Welch, MD; Bindi, L; Petricek, V; Plasil, J Author Full Names: Welch, M. D.; Bindi, L.; Petricek, V.; Plasil, J.
Source:
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 72 822-827; 10.1107/S2052520616014049 6 DEC 2016
Abstract:
The high-pressure silicate K1.5Mg2Si2O7H0.5, synthesized and characterized by Welch et al. [(2012), Am. Mineral. 97, 1849-1857], has been re-examined with the aim of determining the nature of the superstructure noted in their study. The composition corresponds to a 1:1 combination of KMg2Si2O7H and K2Mg2Si2O7 end-members, but it is not a solid solution. Single-crystal X-ray diffraction data for one of the original K1.5Mg2Si2O7H0.5 crystals synthesized at 16 GPa/1573 K, has been collected using a much longer exposure time in order to improve the intensity statistics of weak superlattice reflections identified by Welch et al. (2012). The superstructure has been determined using a superspace approach as having the superspace group Cmcm(0,beta,0)00s and t(0) = 1/16 with refined parameters a = 8.7623 (10), b = 5.0703 (7), c = 13.2505 (11) angstrom, V = 588.69 (12) angstrom(3). This structure corresponds to one with the conventional space group Pbnm and unit-cell parameters a = 8.7623 (10), b = 20.281 (3), c = 13.2505 (11) angstrom, V=2354.7 (5) angstrom(3) and is based upon a super-sheet motif in which ordering involves rows of pairs of vacant interlayer K sites. This is the third topologically distinct structure type for the KMg2Si2O7H-K2Mg2Si2O7 join and suggests that there is very limited solid solution, and so it can be expected that each of the three structures (P6(3)cm, P (3) over bar 1m and Pbnm) has its own stability field, rather than being part of a continuous compositional series based upon a single structure type. As such, K1.5Mg2Si2O7H0.5 should be considered as a potentially significant host of K in the Earth's mantle.

Title:
Incommensurate density modulation in a Na-rich plagioclase feldspar: Z-contrast imaging and single-crystal X-ray diffraction study
Authors:
Xu, HF; Jin, SY; Noll, BC Author Full Names: Xu, Huifang; Jin, Shiyun; Noll, Bruce C.
Source:
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 72 904-915; 10.1107/S205252061601578X 6 DEC 2016
Abstract:
Plagioclase feldspars are the most abundant mineral in the Earth's crust. Intermediate plagioclase feldspars commonly display incommensurately modulated or aperiodic structures. Z-contrast images show both Ca-Na ordering and density modulation. The local structure of lamellae domains has I1-like symmetry. The neighboring lamellae domains are in an inversion twinning relationship. With a state-of-the-art X-ray diffraction unit, second-order satellite reflections (f-reflections) are observed for the first time in andesine (An(45)), a Na-rich e-plagioclase. The f-reflections indicate a structure with a density modulation which is close to a Ca-rich e-plagioclase. The similarity between this e-andesine structure and previously solved e-labradorite structure is confirmed. Refinement of the structure shows density modulation of similar to 7 mol% in compositional variation of the anorthite (An) component. The results from Z-contrast imaging and low-temperature single X-ray diffraction (XRD) provide a structure consistent with density modulation. The discovery of f-reflections in Na-rich e-plagioclase extends the composition range of e1 structure with density modulation to as low as at least An45, which is the lower end of the composition range of Boggild intergrowth. The new result supports the loop-shaped solvus for Boggild intergrowth, below which is a homogenous stable area for e1 structure in the phase diagram. The phase transition between e2 structure without density modulation and e1 structure with density modulation should happen at low temperature. There is a change in modulation period accompanying the phase transition, as well as higher occupancy of AL in the T(1)o site. The andesine with density modulation also indicates extremely slow cooling of its host rock.

Title:
Elasto-Dynamics of Quasicrystals
Authors:
Li, W; Fan, TY Author Full Names: Li, Wu; Fan, Tianyou
Source:
CRYSTALS, 6 (11):10.3390/cryst6110152 NOV 2016
Abstract:
A review on elasto-dynamics of quasicrystals (QCs) and their applications based on mathematical elasticity is given. In this study, recent studies on elasto-dynamics of QCs are reviewed, in which the focus of the problem lies in the role of phason variables and the coupling effect between phonons and phasons in the dynamic deformation process. On summarizing and describing the development of the elastic dynamics of QCs, this review mainly presents theelasto-dynamics of QCs and their application in a variety of research areas, ranging from problems with different QCs, including one-, two-, and three-dimensional QCs to various coupling problems. The plane elasticity and anti-plane elasticity of quasicrystals are included in this review.

Title:
Quasicrystals and Other Aperiodic Structures in Mineralogy
Authors:
Pina, CM; Lopez-Acevedo, V Author Full Names: Pina, Carlos M.; Lopez-Acevedo, Victoria
Source:
CRYSTALS, 6 (11):10.3390/cryst6110137 NOV 2016
Abstract:
In this article, we first present and discuss eighteenth-century descriptions of minerals that contributed decisively to the development of crystallography. Remarkably, these old crystallographic descriptions included morphologies with symmetries incompatible with an internal periodic order of atoms, which, however, have been recognised to be characteristics of quasicrystals. Moreover, we also review a number of studies of minerals with aperiodic crystal structures, including recently reported natural quasicrystals of extra-terrestrial origin. Finally, we discuss the current investigations addressing the search for new quasicrystalline minerals in nature.

Title:
Neutron diffraction study of low-temperature magnetic phase diagram of an isosceles-triangular-lattice Ising antiferromagnet CoNb2O6
Authors:
Kobayashi, S; Mitsuda, S; Hosaka, S; Tamatsukuri, H; Nakajima, T; Koorikawa, H; Prokes, K; Kiefer, K Author Full Names: Kobayashi, S.; Mitsuda, S.; Hosaka, S.; Tamatsukuri, H.; Nakajima, T.; Koorikawa, H.; Prokes, K.; Kiefer, K.
Source:
PHYSICAL REVIEW B, 94 (13):10.1103/PhysRevB.94.134427 OCT 27 2016
Abstract:
A low-temperature magnetic phase diagram under magnetic fields along the orthorhombic a axis of an isosceles-triangular-lattice antiferromagnet CoNb2O6 was investigated through single-crystal neutron diffraction measurements made at temperatures down to T = 0.5K. We produced a phase diagram that consists of three magnetically ordered phases, i.e., the antiferromagnetic (AF), the incommensurate sinusoidal magnetic (IC), and the induced ferromagnetic (IFM) phases, which were characterized by the propagation wave vectors Q = (01/20), (0 q 0), and (0 0 0), respectively. We found that a field-induced ferrimagnetic phase with Q = (01/40) that had been observed by previous neutron diffraction studies down to T = 1.8K [H. Weitzel et al., Phys. Rev. B 62, 12146 (2000)] does not exist as a single equilibrium phase, but rather it always coexists with the other ordered phases near the triple point where the AF, IC, and IFM phases meet. We also found that the relaxation time of the system becomes extremely long below T = 0.6 K in comparison with our observation time; this was considered to possibly be the reason for magnetization plateaus appearing at T = 0.5K. These plateaus have a half-saturation magnetization, from which another field-induced state was inferred in previous magnetization measurements [J. Phys. Soc. Jpn. 63, 2706 (1994)].

Title:
An Icosahedral Quasicrystal and Its 1/0 Crystalline Approximant in the Ca-Au-Al System
Authors:
Pham, J; Kreyssig, A; Goldman, AI; Miller, GJ Author Full Names: Pham, Joyce; Kreyssig, Andreas; Goldman, Alan I.; Miller, Gordon J.
Source:
INORGANIC CHEMISTRY, 55 (20):10425-10437; 10.1021/acs.inorgchem.6b01636 OCT 17 2016
Abstract:
A new icosahedral quasicrystalline phase, CaAu4.5-xAl1.5+x [0.11 <= x <= 0.40(6); CaAu4.4Al1.6, a(QC) = 5.383(4) angstrom, and Pm (3) over bar(5) over bar], and its lowest-order 1/0 cubic crystalline approximant phase, CaAu3+xAl1-x [0 <= x <= 0.31(1); a = 9.0766(5)-9.1261(8) angstrom, Pa (3) over bar (No. 205), and Pearson symbol cP40], have been discovered in the Ca-poor region of the Ca-Au-Al system. In the crystalline approximant, eight [Au3-xAl1+x] tetrahedra fill the unit cell, and each tetrahedron is surrounded by four Ca atoms, thus forming a three-dimensional network of {Ca-4/4[Au3-xAl1+x]} tetrahedral stars. A computational study of Au and Al site preferences concurs with the experimental results, which indicate a preference for near-neighbor Au-Al interactions over Au-Au and Al-Al interactions. Analysis of the electronic density of states and the associated crystal orbital Hamilton population curves was used to rationalize the descriptions of CaAu4.5-xAl1.5+x [0.11 <= x <= 0.46(6)] and CaAu3+xAl1-x [0 <= x <= 0.31(1)] as polar intermetallic species, whereby Ca atoms engage in polar covalent bonding with the electronegative, electron-deficient [Au3-xAl1+x] tetrahedral clusters and the observed phase width of the crystalline approximant.

Title:
Quantum Simulation of a 2D Quasicrystal with Cold Atoms
Authors:
Mace, N; Jagannathan, A; Duneau, M Author Full Names: Mace, Nicolas; Jagannathan, Anuradha; Duneau, Michel
Source:
CRYSTALS, 6 (10):10.3390/cryst6100124 OCT 2016
Abstract:
We describe a way to obtain a two-dimensional quasiperiodic tiling with eight-fold symmetry using cold atoms. One can obtain a series of such optical tilings, related by scale transformations, for a series of specific values of the chemical potential of the atoms. A theoretical model for the optical system is described and compared with that of the well-known cut-and-project method for the Ammann-Beenker tiling. The relation between the two tilings is discussed. This type of cold atom structure should allow the simulation of several important lattice models for interacting quantum particles and spins in quasicrystals.

Title:
Detection of a Cooper-pair density wave in Bi2Sr2CaCu2O8+x
Authors:
Hamidian, MH; Edkins, SD; Joo, SH; Kostin, A; Eisaki, H; Uchida, S; Lawler, MJ; Kim, EA; Mackenzie, AP; Fujita, K; Lee, J; Davis, JCS Author Full Names: Hamidian, M. H.; Edkins, S. D.; Joo, Sang Hyun; Kostin, A.; Eisaki, H.; Uchida, S.; Lawler, M. J.; Kim, E. -A.; Mackenzie, A. P. .; Fujita, K.; Lee, Jinho; Davis, J. C. Seamus
Source:
NATURE, 532 (7599):343-+; 10.1038/nature17411 APR 21 2016
Abstract:
The quantum condensate of Cooper pairs forming a superconductor was originally conceived as being translationally invariant. In theory, however, pairs can exist with finite momentum Q, thus generating a state with a spatially modulated Cooper-pair density(1,2). Such a state has been created in ultracold Li-6 gas(3) but never observed directly in any superconductor. It is now widely hypothesized that the pseudogap phase (4) of the copper oxide superconductors contains such a 'pair density wave' state(5-21). Here we report the use of nanometre-resolution scanned Josephson tunnelling microscopy (22-24) to image Cooper pair tunnelling from a d-wave superconducting microscope tip to the condensate of the superconductor Bi2Sr2CaCu2O8+x. We demonstrate condensate visualization capabilities directly by using the Cooper-pair density variations surrounding zinc impurity atoms(25) and at the Bi2Sr2CaCu2O8+x crystal supermodulation(26). Then, by using Fourier analysis of scanned Josephson tunnelling images, we discover the direct signature of a Cooper-pair density modulation at wavevectors Q(P) approximate to (0.25, 0)2 pi/a(0) and (0, 0.25)2 pi/a(0) in Bi2Sr2CaCu2O8+x. The amplitude of these modulations is about five per cent of the background condensate density and their form factor exhibits primarily s or s' symmetry. This phenomenology is consistent with Ginzburg-Landau theory(5,13,14) when a charge density wave(5,27) with d-symmetry form factor(28-30) and wavevector Q(C) = Q(P) coexists with a d-symmetry superconductor; it is also predicted by several contemporary microscopic theories for the pseudogap phase (18-21).

Update: 4-Jan-2017


Title:
Monoclinic superstructure of Pr3Rh4Ge4
Authors:
Vosswinkel, D; Hoffmann, RD; Greiwe, M; Eul, M; Pottgen, R Author Full Names: Vosswinkel, Daniel; Hoffmann, Rolf-Dieter; Greiwe, Magnus; Eul, Matthias; Poettgen, Rainer
Source:
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, 231 (11):641-651; 10.1515/zkri-2016-1992 NOV 2016
Abstract:
Pr3Rh4Ge4 was synthesized by melting of the elements in an arc-melting furnace followed by annealing in a sealed tantalum ampoule in a muffle furnace. Structure refinement was based on temperature dependent single-crystal X-ray diffractometer data. At ambient temperature Pr3Rh4Ge4 adopts the U3Ni4Si4 type structure with strongly enhanced anisotropic displacement parameters for Rh1. Below 230 K additional reflections start to appear and at 110 K the structure could be described with the (3+1)D superspace group I2/m(alpha 0 gamma)00; alpha = 1/2, gamma = 1/2; (Z = 2). This commensurately *modulated structure* could be refined with 1448 F-2 values, 39 variables and residuals of wR = 0.0417 for the main reflections and wR = 0.1520 for the satellites of 1st order, [a = 408.36(2), b = 421.12(3) and c = 2504.4(2) pm]. The commensurate description could be transformed to a 3D supercell with space group A2/m and Z = 4: a = 816.72(2), b = 421.12(3), c = 2537.5(1) pm, beta = 99.26(1)degrees, 1448 F-2 values, 69 variables and wR = 0.0499. The relation of the U3Ni4Si4 type structure, the (3+ 1)D modulated and the 3D supercell is discussed on the basis of a group-subgroup scheme. Temperature dependent magnetic susceptibility data reveal Curie-Weiss paramagnetism with an experimental moment of 3.72(2) mu(B) /Pr atom and a Weiss constant of -12.6(5) K. No magnetic ordering is evident down to 3 K.


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