Elastic and thermodynamic properties of c-BN from first-principles calculations |
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Authors: | Hao Yan-Jun Cheng Yan Wang Yan-Ju and Chen Xiang-Rong |
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Affiliation: | College of Physical Science and Technology, Sichuan University, Chengdu 610065, China; International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China |
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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 α, and the
heat capacity CV on pressure P and temperature T are also
successfully obtained. |
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Keywords: | elastic constants thermodynamic properties local density approximation c-BN |
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