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Thermodynamic properties of OsB under high temperature and high pressure
Authors:Hai-Hua ChenZuo Li  Yan Cheng  Yan BiLing-Cang Cai
Affiliation:a College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
b Department of Physics, Bijie University, Bijie 551700, Guizhou, China
c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
d Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
Abstract:
The energy-volume curves of OsB have been obtained using the first-principles plane-wave ultrasoft-pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA) and local density approximation (LDA). Using the quasi-harmonic Debye model we first analyze the specific heat, the coefficients of thermal expansion as well as the thermodynamic Grüneisen parameter of OsB in a wide temperature range at high pressure. At temperature 300 K, the coefficients of thermal expansion αV by LDA and GGA calculations are 1.67×10−5 1/K and 2.01×10−5 1/K, respectively. The specific heat of OsB at constant pressure (volume) is also calculated. Meanwhile, we find that the Debye temperature of OsB increases monotonically with increasing pressure. The present study leads to a better understanding of how the OsB materials respond to pressure and temperature.
Keywords:Specific heat   Coefficients of thermal expansion   Thermodynamic Grü  neisen parameter   Debye temperature
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