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Journal articles on the topic 'FCC lattice'

Author: Grafiati

Published: 4 June 2021

Last updated: 11 February 2022

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1

MANN, CASEY, JENNIFER MCLOUD-MANN, RAMONA RANALLI, NATHAN SMITH, and BENJAMIN MCCARTY. "MINIMAL KNOTTING NUMBERS." Journal of Knot Theory and Its Ramifications 18, no. 08 (August 2009): 1159–73. http://dx.doi.org/10.1142/s0218216509007373.

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This article concerns the minimal knotting number for several types of lattices, including the face-centered cubic lattice (fcc), two variations of the body-centered cubic lattice (bcc-14 and bcc-8), and simple-hexagonal lattices (sh). We find, through the use of a computer algorithm, that the minimal knotting number in sh is 20, in fcc is 15, in bcc-14 is 13, and bcc-8 is 18.

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2

Yang, Chengxing, Kai Xu, and Suchao Xie. "Comparative Study on the Uniaxial Behaviour of Topology-Optimised and Crystal-Inspired Lattice Materials." Metals 10, no. 4 (April 8, 2020): 491. http://dx.doi.org/10.3390/met10040491.

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This work comparatively studies the uniaxial compressive performances of three types of lattice materials, namely face-centre cube (FCC), edge-centre cube (ECC), and vertex cube (VC), which are separately generated by topology optimisation and crystal inspiration. High similarities are observed between the materials designed by these two methods. The effects of design method, cell topology, and relative density on deformation mode, mechanical properties, and energy absorption are numerically investigated and also fitted by the power law. The results illustrate that both topology-optimised and crystal-inspired lattices are mainly dominated by bending deformation mode. In terms of collapse strength and elastic modulus, VC lattice is stronger than FCC and ECC lattices because its struts are arranged along the loading direction. In addition, the collapse strength and elastic modulus of the topology-optimised FCC and ECC are close to those generated by crystal inspiration at lower relative density, but the topology-optimised FCC and ECC are obviously superior at a higher relative density. Overall, all topology-generated lattices outperform the corresponding crystal-guided lattice materials with regard to the toughness and energy absorption per unit volume.

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3

Callahan, T. K., and E. Knobloch. "Bifurcations on the fcc lattice." Physical Review E 53, no. 4 (April 1, 1996): 3559–62. http://dx.doi.org/10.1103/physreve.53.3559.

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4

Joshi, R. H., A. Y. Vahora, A. B. Patel, N. K. Bhatt, B. Y. Thakore, and A. R. Jani. "Lattice Dynamics of fcc-Iridium." Quantum Matter 5, no. 3 (June 1, 2016): 403–5. http://dx.doi.org/10.1166/qm.2016.1327.

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5

Погребняк, А. Д., В. М. Береснев, О. В. Бондар, Я. О. Кравченко, Б. Жоллыбеков, and А. И. Купчишин. "Особенности микроструктуры и свойств многоэлементных нитридных покрытий на основе TiZrNbAlYCr." Письма в журнал технической физики 44, no. 3 (2018): 25. http://dx.doi.org/10.21883/pjtf.2018.03.45575.16826.

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AbstractMulticomponent nanostructured coatings based on (TiZrNbAlYCr)N with a hardness as high as 47 GPa were obtained by cathodic arc deposition. The effect of partial nitrogen pressure P _N (with constant bias potential U _ b =–200 V applied to the substrate) on the phase-composition variation, the size of crystallites, and their relation to the microstructure and hardness was investigated. An increase in the nitrogen pressure resulted in the formation of two phases with characteristic BCC (the lattice period is 0.342 nm) and FCC lattices with averaged nanocrystallite sizes of 15 and 2 nm. At a high pressure of 0.5 Pa, crystallites in the FCC phase with a lattice period of 0.437 nm grew in size to ~7 nm. The hardness of deposited coatings with larger (3.5 nm) FCC-phase crystallites and smaller (7 nm) BCC-phase crystallites was enhanced considerably.

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6

Tan, Xin, Yu Qing Li, Xue Jie Liu, and Yan Hui Xie. "Structural and Mechanical Properties of Ti1-XAlxN Studied by Ab Initio." Advanced Materials Research 383-390 (November 2011): 3331–37. http://dx.doi.org/10.4028/www.scientific.net/amr.383-390.3331.

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Ti1-xAlxN films have been shown to exhibit superior mechanical and thermal properties and are thus widely used for industrial applications. We have studied the structural and mechanical properties of fcc-TiN and fcc-Ti1-xAlxN solid solution (x=0.25 and x=0.5), using first principles calculations based on the density functional theory. These calculations provide the lattice parameter, total energy, cohesive energy, elastic constants, etc, of the TiN lattice and when Al atoms replace Ti atoms in the TiN lattice. With regard to the cohesive energy of TiN and fcc-Ti1-xAlxN, we can obtain that the fcc-Ti1-xAlxN is metastable. Via comparation and analysis, it’s shown that the lattice parameter, cohesive energy and elastic constants decrease with increasing the content of Al. However, ductile behavior is promoted by Al addition.

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7

Мачихина, Инна, Inna Machikhina, Владимир Холодовский, and Vladimir Kholodovskiy. "Thermo physical and ispuskateli properties of solid condensed matter in the model of van der vaal´s interactions." Bulletin of Bryansk state technical university 2014, no. 4 (December 5, 2014): 62–69. http://dx.doi.org/10.12737/23058.

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Explores the dynamics of monatomic cubic crystal lattice under the influence of the interatomic forces with van der Vaal´s nature. The calculated dispersion curves, phonon spectra, the temperature dependence of the energy, heat capacity, mean square displacements for crystals with BCC and FCC lattices. Calculations emissivity of the surface layer of metals, as well as the temperature dependences of the energy, the heat capacity of the thermal motion of the centers of charge of the outer electron shells of the atoms of metals with BCC and FCC lattices.

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8

Young, D. A., and H. J. Maris. "Lattice-dynamical calculation of the Kapitza resistance between fcc lattices." Physical Review B 40, no. 6 (August 15, 1989): 3685–93. http://dx.doi.org/10.1103/physrevb.40.3685.

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9

Zhao, Rui-Feng, Bo Ren, Guo-Peng Zhang, Zhong-Xia Liu, and Jian-Jian Zhang. "Phase Transition of As-Milled and Annealed CrCuFeMnNi High-Entropy Alloy Powder." Nano 13, no. 09 (September 2018): 1850100. http://dx.doi.org/10.1142/s179329201850100x.

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The CrCuFeMnNi high entropy alloy (HEA) powder was synthesized by mechanical alloying. The effects of milling time and subsequent annealing on the structure evolution, thermostability and magnetic property were investigated. After 50[Formula: see text]h of milling, the CrCuFeMnNi HEA powder consisted of a major FCC phase and a small amount of BCC phase. The crystallite size and strain lattice of 50[Formula: see text]h-ball-milled CrCuFeMnNi HEA powder were 12[Formula: see text]nm and 1.02%, respectively. The powder exhibited refined morphology and excellent chemical homogeneity. The supersaturated solid solution structure of the as-milled HEA powder transformed into FCC1, FCC2, a small amount of BCC and [Formula: see text] phase in annealed state. Most of the BCC phase decomposed into FCC (mainly FCC2 phase) and [Formula: see text] phases, and the dynamic phase transition was almost in equilibrium at 900[Formula: see text]C. The saturated magnetization and coercivity force of the 50[Formula: see text]h-ball-milled CrCuFeMnNi HEA powder were respectively 16.1[Formula: see text]emu/g and 56.2[Formula: see text]Oe.

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10

Gawron, T. R., and Marek Cieplak. "Site Percolation Thresholds of FCC Lattice." Acta Physica Polonica A 80, no. 3 (September 1991): 461–64. http://dx.doi.org/10.12693/aphyspola.80.461.

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11

Wang, X. W., B. N. Harmon, Y. Chen, K. M. Ho, C. Stassis, and W. Weber. "Anomalous lattice dynamics of fcc lanthanum." Physical Review B 33, no. 6 (March 15, 1986): 3851–55. http://dx.doi.org/10.1103/physrevb.33.3851.

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12

Kikuchi, Ryoichi, and Joanne L. Murray. "Tetrahedron treatment of the fcc lattice." Calphad 9, no. 4 (October 1985): 311–48. http://dx.doi.org/10.1016/0364-5916(85)90002-1.

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13

Tsunetsugu, Hirokazu, Takayuki Ishitobi, and Kazumasa Hattori. "Quadrupole Orders on the fcc Lattice." Journal of the Physical Society of Japan 90, no. 4 (April 15, 2021): 043701. http://dx.doi.org/10.7566/jpsj.90.043701.

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14

Gundyrev, Vyacheslav, and Vitaly Zel'dovich. "About the Mechanism of Deformation at Martensite Transformation in the Fe-31 wt%Ni Alloy." Materials Science Forum 738-739 (January 2013): 20–24. http://dx.doi.org/10.4028/www.scientific.net/msf.738-739.20.

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The criterion of an estimation of a reality of the mechanism of deformation of a lattice at martensite transformation is proposed. The most real mechanism of deformation of a lattice in FeNi alloy with the twinned martensite is determined. The Kurdjumov-Sachs shear on a plane (111) fcc in a direction [11-2] fcc is the basic component of deformation of a lattice in the given mechanism.

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15

RENNÉ, D. "SIMULATION OF A MULTICRITICAL FCC ISING ANTIFERROMAGNET." International Journal of Modern Physics C 07, no. 06 (December 1996): 857–61. http://dx.doi.org/10.1142/s0129183196000703.

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Inspired by the work by Kämmerer, Dünweg, Binder, and d'Onorio de Meo we investigated the spin-[Formula: see text] Ising antiferromagnet on a fcc lattice in a homogeneous external magnetic field H with uniform nearest-neighbor interaction J by Monte Carlo simulations. In order to answer the open question whether this system exhibits a triple point or a multicritical point for positive H, we mainly studied lattices with 4 · 323 and 4 · 723 spins. We found a multicritical point at (Hc, kBTc) = (3.49 ± 0.02, 1.02 ± 0.01) J in the thermodynamic limit.

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16

Wang, Tao, Long-Qing Chen, and Zi-Kui Liu. "Lattice Parameters and Local Lattice Distortions in fcc-Ni Solutions." Metallurgical and Materials Transactions A 38, no. 3 (April 11, 2007): 562–69. http://dx.doi.org/10.1007/s11661-007-9091-z.

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17

Zhang, Fuxiang, Yang Tong, Ke Jin, Hongbin Bei, William Weber, and Yanwen Zhang. "Lattice Distortion and Phase Stability of Pd-Doped NiCoFeCr Solid-Solution Alloys." Entropy 20, no. 12 (November 25, 2018): 900. http://dx.doi.org/10.3390/e20120900.

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In the present study, we have revealed that (NiCoFeCr)100−xPdx (x= 1, 3, 5, 20 atom%) high-entropy alloys (HEAs) have both local- and long-range lattice distortions by utilizing X-ray total scattering, X-ray diffraction, and extended X-ray absorption fine structure methods. The local lattice distortion determined by the lattice constant difference between the local and average structures was found to be proportional to the Pd content. A small amount of Pd-doping (1 atom%) yields long-range lattice distortion, which is demonstrated by a larger (200) lattice plane spacing than the expected value from an average structure, however, the degree of long-range lattice distortion is not sensitive to the Pd concentration. The structural stability of these distorted HEAs under high-pressure was also examined. The experimental results indicate that doping with a small amount of Pd significantly enhances the stability of the fcc phase by increasing the fcc-to-hcp transformation pressure from ~13.0 GPa in NiCoFeCr to 20–26 GPa in the Pd-doped HEAs and NiCoFeCrPd maintains its fcc lattice up to 74 GPa, the maximum pressure that the current experiments have reached.

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18

Bolokang, A. S., M. J. Phasha, D. E. Motaung, and S. Bhero. "Effect of Mechanical Milling and Cold Pressing on Co Powder." Journal of Metallurgy 2012 (February 2, 2012): 1–7. http://dx.doi.org/10.1155/2012/290873.

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Cold pressing (CP) of the amorphous-like Co powder suppressed most of the XRD peaks, in particular the peak along (100) plane. The DSC curve of unmilled CP Co powder has shown a distinct sharp exothermic peak at 615C°. Upon annealing at 700C°, only the FCC phase with lattice parameter of 3.51 Å was detected by XRD. Our results implied that the exotherm at 615C° corresponds to compaction-pressure-assisted HCP to FCC first-order phase transition. The XRD analysis of 30 h milled powder revealed for the first time the FCC phase with a=3.80 Å. However, due to presence of (100) and (210) peaks, this phase is thought to be FCT with lattice parameters a=b=3.80 and c=3.07 Å. Consequently, the high-energy milling carried out in the current work induced for the first time HCP to FCT transition in Co. Upon CP of milled powder, the lattice parameter a shrunk from 3.80 to 3.75 Å. However, during annealing of the CP milled Co powder at 750C°, the FCT to FCC transition occurred, yielding the FCC phase with a=3.51 Å.

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19

Shul’ga, Yu M., and B. P. Tarasov. "C60 fullerite with a “stretched” fcc lattice." Journal of Experimental and Theoretical Physics Letters 68, no. 3 (August 1998): 253–56. http://dx.doi.org/10.1134/1.567855.

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20

Heiroth, M., U. Buchenau, H. R. Schober, and J. Evers. "Lattice dynamics of fcc and bcc calcium." Physical Review B 34, no. 10 (November 15, 1986): 6681–89. http://dx.doi.org/10.1103/physrevb.34.6681.

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21

Kuz’min, E. V. "Quantum spin liquid in the FCC lattice." Journal of Experimental and Theoretical Physics 96, no. 1 (January 2003): 129–39. http://dx.doi.org/10.1134/1.1545392.

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22

Mishra, M. K., A. K. Bajpai, and R. P. S. Rathore. "Lattice dynamical study of some fcc metals." Acta Physica Hungarica 71, no. 1-2 (April 1992): 67–76. http://dx.doi.org/10.1007/bf03156288.

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23

Bachurina, Olga V., Ramil T. Murzaev, and Dmitry V. Bachurin. "Molecular dynamics study of two-dimensional discrete breather in nickel." Journal of Micromechanics and Molecular Physics 04, no. 02 (June 2019): 1950001. http://dx.doi.org/10.1142/s2424913019500012.

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A discrete breather (DB) is a spatially localized vibrational mode of large amplitude in a defect-free anharmonic lattice. Generally, zero-dimensional DB is considered to be localized in all [Formula: see text] directions of the [Formula: see text]-dimensional lattice. However, the question of existence of DBs localized in [Formula: see text]–[Formula: see text] directions and delocalized in other [Formula: see text] directions remains open. In the present paper, for the first time, the case of [Formula: see text] and [Formula: see text] is considered by constructing a two-dimensional (2D) DB in the fcc nickel lattice using molecular dynamics methods. In order to excite such DB, one of the delocalized vibrational modes of the triangular lattice was used (the (111) plane in fcc crystal is a triangular lattice). All simulations were carried out at zero temperature. The investigated 2D DB demonstrates hard-type nonlinearity, when its oscillation frequency increases with increasing amplitude. The oscillation frequencies of the DB are above the upper edge of the phonon spectrum for nickel, which is 10.3[Formula: see text]THz. The maximum DB lifetime is found to be 9.5[Formula: see text]ps. The obtained results expand our understanding of diversity of nonlinear spatially localized vibrational modes in nonlinear lattices.

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24

Zhu, Yu Hua. "Theoretical Study of Lattice Constant Dependence on the Grain Size in Some Nanocrystallites." Advanced Materials Research 146-147 (October 2010): 631–34. http://dx.doi.org/10.4028/www.scientific.net/amr.146-147.631.

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The influence of grain size on the lattice constant in some nanocrystallites was studied by computing the interactive cohesive energy of the nanocrystallites. The relationships of the lattice constant with the grain size in NaCl, CsCl structure ionic crystallites, FCC, BCC structure metal crystallites and FCC, BCC, SCC structure molecular crystallites was studied respectively. The results are in good agreement with the above experimental ones qualitatively.

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25

Gaál, Alexisz Tamás. "Long-range orientational order of random near-lattice hard sphere and hard disk processes." Journal of Applied Probability 57, no. 2 (June 2020): 559–77. http://dx.doi.org/10.1017/jpr.2020.17.

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AbstractWe show that a point process of hard spheres exhibits long-range orientational order. This process is designed to be a random perturbation of a three-dimensional lattice that satisfies a specific rigidity property; examples include the FCC and HCP lattices. We also define two-dimensional near-lattice processes by local geometry-dependent hard disk conditions. Earlier results about the existence of long-range orientational order carry over, and we obtain the existence of infinite-volume measures on two-dimensional point configurations that turn out to follow the orientation of a fixed triangular lattice arbitrarily closely.

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26

Wang, Shao Qing, and Heng Qiang Ye. "First-Principles Studies on the Component Dependences of High-Entropy Alloys." Advanced Materials Research 338 (September 2011): 380–83. http://dx.doi.org/10.4028/www.scientific.net/amr.338.380.

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An elabrate study on the structrural and mechanical properties of the five-element FeNiCrCuCo high-entropy alloys is carried out by first-principles calculation within the density-functional theory. The combination application of plane-wave pseudopotentials and alchemical pseudoatom methods is realized to imitate the random elemental lattice occupation in the alloys. The dependence of composition variation to the crystallographic and thermodynamic properties of FeNiCrCuCo alloys in simple BCC and FCC lattices are investigated. The key role of chromium in strengthening the inter-atomic cohesion and stabilizing the lattice structure of HEAs is suggested.

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27

Endler, Ingolf, Mandy Höhn, Björn Matthey, Jakub Zálešák, Jozef Keckes, and Reinhard Pitonak. "Powder Diffraction Data of Aluminum-Rich FCC-Ti1−xAlxN Prepared by CVD." Coatings 11, no. 6 (June 5, 2021): 683. http://dx.doi.org/10.3390/coatings11060683.

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Fcc-Ti1−xAlxN-based coatings obtained by Physical Vapor Deposition (PVD) or Chemical Vapor Deposition (CVD) are widely used as wear-resistant coatings. However, there exists no JCPDF card of fcc-Ti1−xAlxN for the XRD analysis of such coatings based on experimental data. In this work, an aluminum-rich fcc-Ti1−xAlxN powder was prepared and, for the first time, a powder diffraction file of fcc-Ti1−xAlxN was determined experimentally. In the first step, a 10 µm thick Ti1−xAlxN coating was deposited on steel foil and on cemented carbide inserts by CVD. The steel foil was etched and flakes of a free-standing Ti1−xAlxN layer were obtained of which a part consisted of a pure fcc phase. A powder was produced using the major part of the flakes of the free-standing Ti1−xAlxN layer. Following the Ti1−xAlxN coating, a flake of the free-standing layer and the powder were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), selected area electron diffraction and high-resolution transmission electron microscopy (SAED–HRTEM), wavelength dispersive X-ray spectroscopy (WDS) and energy dispersive X-ray spectroscopy (EDS). The powder consisted of 88% fcc-Ti1−xAlxN. The stoichiometric coefficient of fcc-Ti1−xAlxN was measured on a flake containing only the fcc phase. A value of x = 0.87 was obtained. Based on the powder sample, the XRD data of the pure fcc-Ti1−xAlxN phase were measured and the lattice constant of the fcc-Ti1−xAlxN phase in the powder was determined to be a = 0.407168 nm. Finally, a complete dataset comprising relative XRD intensities and lattice parameters for an fcc-Ti0.13Al0.87N phase was provided.

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28

Skryabina, N. E., Daniel Fruchart, Salvatore Miraglia, Patricia de Rango, and Marina G. Shelyapina. "Phase Transformations in Ti-V-Cr-H Composition." Solid State Phenomena 170 (April 2011): 302–6. http://dx.doi.org/10.4028/www.scientific.net/ssp.170.302.

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Occurrence of phase transitions in TixVyCrz-H systems was analyzed versus temperature. Hydrogen evacuates from the hydrogenated compounds via two main steps. The 1st step corresponds to the destabilization of the fcc hydrogenated lattice leading to a fcc → bcc martensitic type transformation. The 2nd step occurs according to the decomposition of the resulting hydride via evacuation of hydrogen from the bcc lattice. Both the kinetics and temperature of 1st and 2nd step transformations depend on the composition of the starting TixVyCrz alloys.

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29

Krasko, Genrich L., and G. B. Olson. "Energetics of bcc-fcc lattice deformation in iron." Physical Review B 40, no. 17 (December 15, 1989): 11536–45. http://dx.doi.org/10.1103/physrevb.40.11536.

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30

Cénédèse, P., Y. Calvayrac, and A. Marty. "Ternary coherent phase diagram on the FCC lattice." Journal de Physique I 4, no. 7 (July 1994): 1063–75. http://dx.doi.org/10.1051/jp1:1994184.

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31

Argın, Kamil, and Osman Canko. "Blume–Capel model on the antiferromagnetic fcc lattice." Physica A: Statistical Mechanics and its Applications 391, no. 8 (April 2012): 2556–63. http://dx.doi.org/10.1016/j.physa.2011.12.038.

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32

Jiang, Q., L. H. Liang, and D. S. Zhao. "Lattice Contraction and Surface Stress of fcc Nanocrystals." Journal of Physical Chemistry B 105, no. 27 (July 2001): 6275–77. http://dx.doi.org/10.1021/jp010995n.

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33

Krausser, Johannes, Rico Milkus, and Alessio Zaccone. "Non-affine lattice dynamics of defective fcc crystals." Soft Matter 13, no. 36 (2017): 6079–89. http://dx.doi.org/10.1039/c7sm00843k.

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The mechanical, thermal and vibrational properties of defective crystals are important in many different contexts, from metallurgy and solid-state physics to, more recently, soft matter and colloidal physics.

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34

Underwood, T. L., and G. J. Ackland. "Lattice-switch Monte Carlo: the fcc—bcc problem." Journal of Physics: Conference Series 640 (September 28, 2015): 012030. http://dx.doi.org/10.1088/1742-6596/640/1/012030.

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35

Chang, I.-Ling, and Jen-Chin Huang. "An Analytical Lattice Model Study of fcc Nanowires." Journal of Computational and Theoretical Nanoscience 5, no. 3 (March 1, 2008): 341–47. http://dx.doi.org/10.1166/jctn.2008.2478.

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36

Baria, J. K. "Lattice Dynamics of Some Fcc F-Shell Metals." Czechoslovak Journal of Physics 54, no. 6 (June 2004): 677–95. http://dx.doi.org/10.1023/b:cjop.0000029695.45237.80.

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37

Wang, X. W., Y. Chen, C. Stassis, B. N. Harmon, K. M. Ho, and W. Weber. "Anomalous low-temperature lattice dynamics of fcc lanthanum." Physica B+C 135, no. 1-3 (December 1985): 477–81. http://dx.doi.org/10.1016/0378-4363(85)90535-2.

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38

Plumier, R., and M. Sougi. "Magnetic modes coupling in a fcc Bravais lattice." Journal of Magnetism and Magnetic Materials 104-107 (February 1992): 899–900. http://dx.doi.org/10.1016/0304-8853(92)90414-j.

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39

Wang, Chun Wei, Zhuo Qiang Mo, and Jian Jiang Tang. "The Study about Microstructure Characterization of AlCoCrTiNiCu_x High Entropy Alloy System with Multi-Principal Element." Advanced Materials Research 399-401 (November 2011): 3–7. http://dx.doi.org/10.4028/www.scientific.net/amr.399-401.3.

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The microstructure and phase structure of AlCoCrTiNiCu_x which are made of six class transition metal elements have been studied in this paper. The results indicated that the change process of microcosmic crystal-structure of the five group high entropy alloy of AlCoCrTiNiCu_x system is transformed from FCC（mainly）+ BCC crystal structure (X=0.5、X=0.8) to FCC+BCC+ primary lattice crystal structure (X=1.0、X=1.2), finally, the crystal-structure turn into BCC+ primary lattice crystal structure as the content of Cu further increasing.

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40

Suzuki, N., Y. Matsumoto, and I. Kitagawa. "Electronic Structure, Electron-Lattice Interaction and Lattice Dynamics in fcc Solid Bromine." REVIEW OF HIGH PRESSURE SCIENCE AND TECHNOLOGY 7 (1998): 730–32. http://dx.doi.org/10.4131/jshpreview.7.730.

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41

Kumar, Priyank, Nisarg K. Bhatt, Pulastya R. Vyas, Asvin R. Jani, and Vinod B. Gohel. "Thermal Expansion of Some Fcc Transition Metals." Solid State Phenomena 209 (November 2013): 48–51. http://dx.doi.org/10.4028/www.scientific.net/ssp.209.48.

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Volume thermal expansion of some fcc transition metals have been studied using improved lattice dynamical model. In this approach, the contribution of s like electron is calculated in 2nd order perturbation theory for the local model pseudopotential (Heine - Abrenkov) while that of the d electrons is taken into account by introduction of repulsive potential. The present study confirms that the use of improved model to study such anharmonic property yields satisfactory results. Looking to the success of present study, the present lattice mechanical model may be used to study thermophysical properties in high temperature and high pressure regions.

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42

Yen, T. H., C. Y. Soong, and P. Y. Tzeng. "Study of Nanoscale Pressure-Driven Electrokinetic Flow with Effects of Wall Lattice Plane." Journal of Mechanics 25, no. 4 (December 2009): 363–78. http://dx.doi.org/10.1017/s1727719100002859.

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ABSTRACTThe objective of the present study is to explore pressure-driven flows with the presence of electric double layer (EDL) in nanochannels of various wall lattice planes. Three face-centered cubic (fcc) lattice planes, i.e. fcc(111), fcc(100), and fcc(110), of the channel wall are considered. The structure of diffuse EDL and electrokinetic flow characteristics are dealt with in an atomistic view. Fluid and charge density layering phenomena and their influences on the Stern layer are investigated with the molecular dynamic simulation results. In most of the simulations, a monatomic molecule, W, is used as the solvent model and the charged particles W+ and W− of the same size as the ions. To examine behaviors of the dissimilar particles, a simulation with the aqueous model W for fluid, Na+ for cation and Cl− for anion is also performed. Effects of ion concentrations, wall-fluid interaction energy, and surface charge density on the electro-hydrodynamics are studied. In addition, based on the continuum theory, two analytic expressions for zeta potential with the presence of fluid slippage are derived and analyzed. The present results disclose interesting physics about the influences of wall lattice-fluid interactions, which are significant in further understanding and applications of the nanoscale electrokinetic flows.

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Tsibart, A. V., Y. A. Orlova, L. I. Kveglis, and V. A. Plotnikov. "Cluster Model of SHS Propagation in Cu/Sn System." Applied Mechanics and Materials 379 (August 2013): 115–18. http://dx.doi.org/10.4028/www.scientific.net/amm.379.115.

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SHS products in Cu/Sn films have been investigated. New BCC Cu/Sn phase has been found. The scheme which illustrates transition of the FCC-lattice of copper and a tin HCP-lattice to system of octahedrons of a new phase with BCC lattice has been offered

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Магомедов, М. Н. "Изучение свойств сплава золото-железо в макро- и нанокристаллических состояниях в различных P-T-условиях." Физика твердого тела 62, no. 12 (2020): 2034. http://dx.doi.org/10.21883/ftt.2020.12.50206.172.

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For a disordered fcc-Au-Fe substitution alloy, the parameters of the Mie–Lennard-Jones pairwise interatomic potential are determined. Based on these parameters, the concentration dependencies of lattice properties for the macrocrystal of this alloy are calculated. Calculations of 20 properties of macrocrystals fcc-Au, fcc-Fe and fcc-Au0.5Fe0.5 are showed good agreement with experimental data. Using the RP-model of the nanocrystal, the state equation P(v, T; N) and baric dependences of both lattice and surface properties of the fcc-Au0.5Fe0.5 alloy are calculated. Calculations were performed at temperatures T = 100, 300 and 500 K for both a macrocrystal (N = Macro) and a cubic nanocrystal with N = 306 atoms. It is shown that with an isothermal-isobaric (P = 0) decrease in the size of a nanocrystal, its the Debye temperature, elastic modulus, and specific surface energy decrease, while its the specific volume, thermal expansion coefficient, specific heat capacity, and Poisson's ratio increase. At low temperatures in a certain pressure region, the specific surface energy increases at an isothermal-isobaric decrease in the number of atoms in the nanocrystal. As the temperature increases, this pressure region disappears.

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Kalisvaart, W. P., H. J. Wondergem, F. Bakker, and P. H. L. Notten. "Mg–Ti based materials for electrochemical hydrogen storage." Journal of Materials Research 22, no. 6 (June 2007): 1640–49. http://dx.doi.org/10.1557/jmr.2007.0195.

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Results of the mechanical alloying of binary Mg–Ti and ternary Mg–Ti–Ni mixtures using two different process control agents are reported. Both high- and low-energy milling resulted in the formation of cubic compounds. When all starting reactants had disappeared, a mixture of two face-centered cubic (fcc) phases was formed with lattice constants around 4.40 and 4.25 Å. The electrochemical hydrogen storage capacity, 450 mAh/g for (Mg0.65Ti0.35)0.95Ni0.05, was about one-third that reported for Mg–Ti thin films. This suggested that only one of the two fcc phases was active at ambient conditions. Prolonged mechanical alloying of (Mg0.60Ti0.40)0.95Ni0.05resulted in full conversion of the material into one fcc-phase with a very small crystallite size, an intermediate lattice constant (4.33 Å), and a sharply decreased storage capacity.

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Certain, Marilyne, Helena Zapolsky, and Armen G. Khachaturyan. "Atomic Density Function Simulations of Crystal Growth Kinetics of FCC Crystal and BCC-FCC Transition." Solid State Phenomena 172-174 (June 2011): 1234–39. http://dx.doi.org/10.4028/www.scientific.net/ssp.172-174.1234.

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Spontaneous self-assembling of interacting atoms prototyping crystallization and reconstructive phase transitions in crystalline state is discussed in terms of Atomic Density Function (ADF) theory. It is demonstrated that a multi-mode potential can reproduce any crystal structure. 3D computer modeling of formation of the FCC crystal and crystal lattice rearrangement in the FCCàBCC transformation is presented.

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Balogh, Michael P., and William G. Madden. "Lattice Theories and Simulation Studies of Polymer Solutions on BCC and FCC Lattices." Macromolecules 30, no. 17 (August 1997): 5096–103. http://dx.doi.org/10.1021/ma961584l.

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GAN, YONG X., and XI CHEN. "MACRO- AND MICROSCOPIC APPROACHES TO PLANE STRAIN DEFORMATION STATES OF FACE-CENTERED CUBIC METALS UNDER WEDGE INDENTATION." International Journal of Applied Mechanics 01, no. 01 (March 2009): 41–60. http://dx.doi.org/10.1142/s1758825109000022.

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Face-centered cubic (FCC) metals show active slip under indentation loading. In this work, both macro- and microscopic models are proposed to analyze the deformation behavior of face-centered-cubic (FCC) single crystals under wedge indentation. In the part of macroscopic approach, stress distribution and anisotropic yielding were investigated. Load-displacement relation was obtained to reveal the mechanical responses of the crystals. In the microscopic approach section, an indention induced lattice rotation zone was identified and the deformation behavior was analyzed using the single crystal plasticity theory. The crystal lattice rotation experimental results and slip line trace observations validate the analytical predictions.

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Shaker, Hani, Muhammad Imran, and Wasim Sajjad. "Eccentricity based topological indices of face centered cubic lattice FCC(n)." Main Group Metal Chemistry 44, no. 1 (January 1, 2021): 32–38. http://dx.doi.org/10.1515/mgmc-2021-0005.

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Abstract Chemical graph theory has become a prime gadget for mathematical chemistry due to its wide range of graph theoretical applications for solving molecular problems. A numerical quantity is named as topological index which explains the topological characteristics of a chemical graph. Recently face centered cubic lattice FCC(n) attracted large attention due to its prominent and distinguished properties. Mujahed and Nagy (2016, 2018) calculated the precise expression for Wiener index and hyper-Wiener index on rows of unit cells of FCC(n). In this paper, we present the ECI (eccentric-connectivity index), TCI (total-eccentricity index), CEI (connective eccentric index), and first eccentric Zagreb index of face centered cubic lattice.

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Kryzhevich, Dmitrij Sergeevich, Aleksandr Vyacheslavovich Korchuganov, Konstantin Petrovich Zolnikov, and Sergey Grigorievich Psakhie. "Role of Localized Non-Equilibrium States in Nucleation of Plastic Deformation in Nanocrystalline Materials." Solid State Phenomena 258 (December 2016): 21–24. http://dx.doi.org/10.4028/www.scientific.net/ssp.258.21.

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A molecular dynamics simulation of the behavior of nanocrystalline materials in the fields of external influences was carried out. Crystallites of the fcc copper and bcc iron under different schemes of mechanical loading were investigated. Revealed specific localized non-equilibrium states served as the mechanism of formation and evolution of partial dislocations in fcc materials and twin growth in bcc materials. These non-equilibrium states were realized on the basis of local transformation of the martensitic type when the nearest surrounding of atoms – the centers of local rearrangements – changed according to the A-B(C) scheme, where A, B and C are types of crystal lattice. The bcc-fcc-bcc local rearrangements during twin growth were typical for bcc iron. The fcc-bcc-hcp and hcp-bcc-fcc local rearrangements during the partial dislocation movement were typical for fcc copper.

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