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Molecular dynamics study on the structural and thermodynamic properties of the zinc-blende phase of GaN at high pressures and high temperatures

Sun Xiao-Wei Chu Yan-Dong Liu Zi-Jiang Liu Yu-Xiao Wang Cheng-Wei Liu Wei-Min

Molecular dynamics study on the structural and thermodynamic properties of the zinc-blende phase of GaN at high pressures and high temperatures

Sun Xiao-Wei, Chu Yan-Dong, Liu Zi-Jiang, Liu Yu-Xiao, Wang Cheng-Wei, Liu Wei-Min
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  • Received Date:  24 March 2005
  • Accepted Date:  09 September 2005
  • Published Online:  20 December 2005

Molecular dynamics study on the structural and thermodynamic properties of the zinc-blende phase of GaN at high pressures and high temperatures

  • 1. (1)兰州交通大学数理学院,兰州 730070; (2)兰州师范高等专科学校物理系,兰州 730070; (3)西北师范大学物理与电子工程学院,兰州 730070; (4)中国科学院兰州化学物理研究所固体润滑国家重点实验室,兰州 730070

Abstract: The structural and thermodynamic properties of zinc-blende phase of GaN have been investigated systematically using the molecular dynamics method with Buckingham potential model. These properties including lattice constant, phase transition pressure (from the zinc-blende to the rock-salt structure), thermal expansion, isothermal bulk modulus, and heat capacity at constant pressure were calculated in a wide range of temperatures (300—3000K) and pressures (0—65GPa). The structural and thermodynamic parameters obtained under normal state are found to be in good agreement with the existing experimental and theoretical results. Meanwhile, some thermodynamic parameters such as isothermal bulk modulus and heat capacity at constant pressure have been predicted at elevated temperatures and high pressures based on the reliable potential model. The simulated results are of fundamental importance in material science.

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