Theoretical study of the structural, elastic, electronic and thermal properties of the MAX phase Nb_2SiC

Ghebouli M.A.; Ghebouli B.; Bouhemadou A.Fatmi M.

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Theoretical study of the structural, elastic, electronic and thermal properties of the MAX phase Nb_2SiC

机译：Theoretical study of the structural, elastic, electronic and thermal properties of the MAX phase Nb_2SiC

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Structural, elastic, electronic and thermal properties of the MAX phase Nb_2SiC are studied by means of a pseudo-potential plane-wave method based on the density functional theory. The optimized zero pressure geometrical parameters are in good agreement with the available theoretical data. The effect of high pressure, up to 40 GPa, on the lattice constants shows that the contractions along the c-axis were higher than those along the a-axis. The elastic constants Cij and elastic wave velocities are calculated for monocrystal Nb_2SiC. Numerical estimations of the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, average sound velocity and Debye temperature for ideal polycrystalline Nb_2SiC aggregates are performed in the framework of the VoigtReussHill approximation. The band structure shows that Nb_2SiC is an electrical conductor. The analysis of the atomic site projected densities and the charge density distribution shows that the bonding is of covalentionic nature with the presence of metallic character. The density of states at Fermi level is dictated by the niobium d states; Si element has a little effect. Thermal effects on some macroscopic properties of Nb _2SiC are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the primitive cell volume, volume expansion coefficient, bulk modulus, heat capacity and Debye temperature with pressure and temperature in the ranges of 040 GPa and 02000 K are obtained successfully.

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《Solid State Communications》 |2011年第5期|382-387|共6页
作者
Ghebouli M.A.; Ghebouli B.; Bouhemadou A.Fatmi M.;
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作者单位

Department of Physics, University Center of Bordj Bou-Arreridj, 34000, Algeria;

Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria;

Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaTCT Department, Faculty of Technology, University of Setif, 19000 Setif, Algeria;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
A. Ternary carbides; B. Ab initio calculation; D. Electronic structure; D. Thermal properties;

Theoretical study of the structural, elastic, electronic and thermal properties of the MAX phase Nb_2SiC

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