摘要
In extended pressure and temperature ranges, a theoretical study of the isothermal bulk modulus of SiC in B3 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.
In extended pressure and temperature ranges, a theoretical study of the isothermal bulk modulus of SiC in B3 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.
基金
Supported by the National Natural Science Foundation of China under Grant No 201203077.
