中国物理B ›› 2004, Vol. 13 ›› Issue (7): 1091-1095.doi: 10.1088/1009-1963/13/7/021

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Melting and Grüneisen parameters of NaCl at high pressure

蔡灵仓1, 陈其峰2, 段素青3, 陈栋泉3   

  1. (1)Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Mianyang 621900, China; (2)Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Mianyang 621900, China; Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China; (3)Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • 收稿日期:2003-09-28 修回日期:2004-02-04 出版日期:2004-07-05 发布日期:2005-07-05
  • 基金资助:
    Project supported by the Science and Technology Foundation of the China Academy of Engineering Physics (Grant No 200103), and the Foundation of Laboratory for Shock Wave and Detonation Physics Research (Grant No 51478030203ZW0902).

Melting and Grüneisen parameters of NaCl at high pressure

Chen Qi-Feng (陈其峰)ab, Cai Ling-Cang (蔡灵仓)a, Duan Su-Qing (段素青)b, Chen Dong-Quan (陈栋泉)b   

  1. a Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Mianyang 621900, China; b Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • Received:2003-09-28 Revised:2004-02-04 Online:2004-07-05 Published:2005-07-05
  • Supported by:
    Project supported by the Science and Technology Foundation of the China Academy of Engineering Physics (Grant No 200103), and the Foundation of Laboratory for Shock Wave and Detonation Physics Research (Grant No 51478030203ZW0902).

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摘要： The Buckingham potential has been employed to simulate the melting and thermodynamic parameters of sodium chloride (NaCl) using the molecular dynamics (MD) method. The constant-volume heat capacity and Grüneisen parameters have been obtained in a wide range of temperatures. The calculated thermodynamic parameters are found to be in good agreement with the available experimental data. The NaCl melting simulations appear to validate the interpretation of superheating of the solid in the one-phase MD simulations. The melting curve of NaCl is compared with the experiments and other calculations at pressure 0－30GPa range.

关键词: NaCl, melting, Grüneisen parameter, constant-volume heat capacity, molecular dynamics method

Abstract: The Buckingham potential has been employed to simulate the melting and thermodynamic parameters of sodium chloride (NaCl) using the molecular dynamics (MD) method. The constant-volume heat capacity and Grüneisen parameters have been obtained in a wide range of temperatures. The calculated thermodynamic parameters are found to be in good agreement with the available experimental data. The NaCl melting simulations appear to validate the interpretation of superheating of the solid in the one-phase MD simulations. The melting curve of NaCl is compared with the experiments and other calculations at pressure 0－30GPa range.

Key words: NaCl, melting, Grüneisen parameter, constant-volume heat capacity, molecular dynamics method

中图分类号:  (Solid-liquid transitions)

  • 64.70.D-
63.70.+h (Statistical mechanics of lattice vibrations and displacive phase transitions) 65.40.Ba (Heat capacity)