A Study of the Thermodynamic Properties of Pbca-BN Using the Quasi-Harmonic Debye Model

被引：6
|
作者：
Xing, Meng-Jiang [1 ]
Li, Bin-Hua [1 ]
机构：
[1] Kunming Univ Sci & Technol, Fac Informat Engn & Automat, Kunming 650051, Peoples R China
来源：
CHINESE JOURNAL OF PHYSICS | 2014年 / 52卷 / 06期
关键词：
1ST-PRINCIPLES CALCULATIONS; ELASTIC PROPERTIES; CRYSTALS; SOLIDS;
D O I：
10.6122/CJP.20140825A
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We investigate the thermodynamic properties of Pbca-BN, which has been carried out with the quasi-harmonic Debye model. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained with the first-principles calculations, is applicable to the study of the thermal and vibrational effects. The heat capacity, isothermal bulk modulus, Griineisen parameter, entropy, molar Gibbs free energy, Debye temperature, and thermal expansion dependence on the temperature and pressure are obtained in the whole pressure range from 0 to 90 GPa and a temperature ranging from 0 to 1000 K by calculation in this paper.
引用
收藏
页码：1812 / 1824
页数：13
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