Theoretical Study of Thermodynamics Properties and Bulk Modulus of SiC under High Pressure and Temperature
ZHANG Xu-Dong1** , CUI Shou-Xin2 , SHI Hai-Feng3,4
1 School of Science, Shenyang University of Technology, Shenyang 1108702 School of Physics Science and Information Technology, Liaocheng University, Liaocheng 2520593 School of Science, Jiangnan University, Wuxi 2141224 Eco-materials and Renewable Energy Research Center, Department of Physics, Nanjing University, Nanjing 210093
Abstract ：In extended pressure and temperature ranges, a theoretical study of the isothermal bulk modulus of SiC in B 3 structure under high pressure and temperature is carried out by means of first-principles density functional theoretical calculations combined with the quasi-harmonic Debye model. Through the quasi-harmonic Debye model, the isothermal bulk modulus and its first and second pressure derivatives are successfully obtained. The thermodynamics properties of 3C-SiC are investigated in the pressure range of 0–100 GPa and the temperature range of 0–2000 K.
收稿日期: 2013-09-22
出版日期: 2014-01-28
:
64.70.kg
(Semiconductors)
64.30.Jk
(Equations of state of nonmetals)
65.20.De
(General theory of thermodynamic properties of liquids, including computer simulation)
65.40.De
(Thermal expansion; thermomechanical effects)
65.40.Ba
(Heat capacity)
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2014, Vol. 31 
