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Theoretical Study of Thermodynamics Properties and Bulk Modulus of SiC under High Pressure and Temperature

  • 1School of Science, Shenyang University of Technology, Shenyang 110870

  • 2School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252059

  • 3School of Science, Jiangnan University, Wuxi 214122

  • 4Eco-materials and Renewable Energy Research Center, Department of Physics, Nanjing University, Nanjing 210093

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  • Received Date: September 21, 2013
  • Revised Date: January 12, 2014
  • Published Date: December 31, 2013
    Abstract
  • 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.
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