中国物理B ›› 2007, Vol. 16 ›› Issue (1): 217-222.doi: 10.1088/1009-1963/16/1/037

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Elastic and thermodynamic properties of c-BN from first-principles calculations

郝彦军1, 程艳1, 王艳菊1, 陈向荣2   

  1. (1)College of Physical Science and Technology, Sichuan University,Chengdu 610065, China; (2)College of Physical Science and Technology, Sichuan University,Chengdu 610065, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 收稿日期:2005-11-25 修回日期:2006-07-06 出版日期:2007-02-01 发布日期:2007-02-01
  • 基金资助:
    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).

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)   

  1. 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
  • Received:2005-11-25 Revised:2006-07-06 Online:2007-02-01 Published:2007-02-01
  • Supported by:
    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).

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摘要： 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 α, and the heat capacity CV on pressure P and temperature T are also successfully obtained.

关键词: elastic constants, thermodynamic properties, local density approximation, c-BN

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.

Key words: elastic constants, thermodynamic properties, local density approximation, c-BN

中图分类号:  (Elasticity)

  • 62.20.D-
65.40.Ba (Heat capacity) 65.40.De (Thermal expansion; thermomechanical effects) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)