First-principles calculations of structural and thermodynamic properties of BeB2 compound
Wang Yan-Ju(王艳菊)a), Tan Jia-Jin(谭嘉进)a), Wang Yong-Liang(王永亮)a), and Chen Xiang-Rong(陈向荣)a)b)†
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
Abstract The lattice parameter, bulk modulus and pressure derivative of BeB2 are calculated by using the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density function theory. The calculated results agree well with the average experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters $a/a_{0}, c/c0 and the normalized primitive cell volume V/V0 on pressure $P$, the variation of the thermal expansion coefficient $\alpha $ with pressure $P$ and temperature $T$, as well as the dependences of the heat capacity CV on pressure $P$ and temperature $T$ are obtained systematically.
Received: 04 November 2006
Revised: 23 March 2007
Accepted manuscript online:
(Mechanical and acoustical properties, elasticity, and ultrasonic Attenuation)
Fund: Project supported
by the National Natural Science Foundation of China (Grant No
10576020).
Cite this article:
Wang Yan-Ju(王艳菊), Tan Jia-Jin(谭嘉进), Wang Yong-Liang(王永亮), and Chen Xiang-Rong(陈向荣) First-principles calculations of structural and thermodynamic properties of BeB2 compound 2007 Chinese Physics 16 3046
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