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

Meng-Jiang Xing ； Bin-Hua Li

《Chinese Journal of Physics》 預刊文章 Pp. 1-13

https://doi.org/10.6122/CJP.20140825A

並列摘要

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, Grüneisen 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.