Elastic and thermodynamic properties of c-BN from first-principles calculations
Hao Yan-Jun(郝彦军)a), Cheng Yan(程艳)a)†, Wang Yan-Ju(王艳菊)a), and Chen Xiang-Rong(陈向荣)a)b)
a College of Physical Science and Technology, Sichuan University, Chengdu 610065, China; b International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
Abstract The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter (HGH) type in the frame of local density approximation and using the quasi-harmonic Debye model, separately. Moreover, the dependences of the normalized volume V/V0 on pressure P, as well as the bulk modulus B, the thermal expansion $\alpha$, and the heat capacity CV on pressure P and temperature T are also successfully obtained.
Received: 25 November 2005
Revised: 06 July 2006
Accepted manuscript online:
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project supported by the National
Natural Science Foundation of China (Grant No 10576020) and by the SRF for
ROCS of SEM of China (Grant No 2004176-6-4).
Cite this article:
Hao Yan-Jun(郝彦军), Cheng Yan(程艳), Wang Yan-Ju(王艳菊), and Chen Xiang-Rong(陈向荣) Elastic and thermodynamic properties of c-BN from first-principles calculations 2007 Chinese Physics 16 217
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