中国物理B ›› 2013, Vol. 22 ›› Issue (10): 106401-106401.doi: 10.1088/1674-1056/22/10/106401

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Thermodynamic properties of 3C–SiC

B. Y. Thakorea, S. G. Khambholjab, A. Y. Vahoraa, N. K. Bhatta, A. R. Jania   

  1. a Department of Physics, Sardar Patel University, Vallabh Vidyanagar, 388120, Gujarat, India;
    b Indus University, Ahmedabad 380001, Gujarat, India
  • 收稿日期:2013-03-08 修回日期:2013-04-12 出版日期:2013-08-30 发布日期:2013-08-30

Thermodynamic properties of 3C–SiC

B. Y. Thakorea, S. G. Khambholjab, A. Y. Vahoraa, N. K. Bhatta, A. R. Jania   

  1. a Department of Physics, Sardar Patel University, Vallabh Vidyanagar, 388120, Gujarat, India;
    b Indus University, Ahmedabad 380001, Gujarat, India
  • Received:2013-03-08 Revised:2013-04-12 Online:2013-08-30 Published:2013-08-30
  • Contact: B. Y. Thakore E-mail:brijmohanthakore@rediffmail.com

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摘要： In the present paper, we report on the results of various thermodynamic properties of 3C-SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density functional theory as implemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition. Further, ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model. The calculated thermodynamic properties, phonon dispersion curves, and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results.

关键词: phase transition, phonon dispersion curve, Debye model, thermodynamic property

Abstract: In the present paper, we report on the results of various thermodynamic properties of 3C–SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density functional theory as implemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition. Further, ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model. The calculated thermodynamic properties, phonon dispersion curves, and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results.

Key words: phase transition, phonon dispersion curve, Debye model, thermodynamic property

中图分类号:  (General studies of phase transitions)

  • 64.60.-i
65.40.De (Thermal expansion; thermomechanical effects) 65.40.Ba (Heat capacity) 65.40.G- (Other thermodynamical quantities)