中国物理B ›› 2004, Vol. 13 ›› Issue (3): 384-387.doi: 10.1088/1009-1963/13/3/022

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Molecular dynamics study for the melting curve of MgO at high pressure

程新路1, 张红1, 刘子江2, 蔡灵仓3   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; Department of Physics, Lanzhou Teachers College, Lanzhou 730070, China; (3)Laboratory for Shock Wave and Detonation Physics Research, Southwest Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China
  • 收稿日期:2003-05-29 修回日期:2003-06-30 出版日期:2004-03-06 发布日期:2005-07-06
  • 基金资助:
    Project supported by the Science and Technology Foundation of the China Academy of Engineering Physics (Grant No 2000103).

Molecular dynamics study for the melting curve of MgO at high pressure

Liu Zi-Jiang (刘子江)ab, Cheng Xin-Lu (程新路)a, Zhang Hong (张红)a, Cai Ling-Cang (蔡灵仓)c   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Department of Physics, Lanzhou Teachers College, Lanzhou 730070, China; c Laboratory for Shock Wave and Detonation Physics Research, Southwest Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China
  • Received:2003-05-29 Revised:2003-06-30 Online:2004-03-06 Published:2005-07-06
  • Supported by:
    Project supported by the Science and Technology Foundation of the China Academy of Engineering Physics (Grant No 2000103).

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摘要： Shell-model molecular dynamics method is used to study the melting temperatures of MgO at elevated temperatures and high pressures using interaction potentials. Equations of state for MgO simulated by molecular dynamics are in good agreement with available experimental data. The pressure dependence of the melting curve of MgO has been calculated. The surface melting and superheating are considered in the correction of experimental data and the calculated values, respectively. The results of corrections are compared with those of previous work. The corrected melting temperature of MgO is consistent with corrected experimental measurements. The melting temperature of MgO up to 140GPa is calculated.

关键词: high pressure, bulk transition, melting temperature, molecular dynamics

Abstract: Shell-model molecular dynamics method is used to study the melting temperatures of MgO at elevated temperatures and high pressures using interaction potentials. Equations of state for MgO simulated by molecular dynamics are in good agreement with available experimental data. The pressure dependence of the melting curve of MgO has been calculated. The surface melting and superheating are considered in the correction of experimental data and the calculated values, respectively. The results of corrections are compared with those of previous work. The corrected melting temperature of MgO is consistent with corrected experimental measurements. The melting temperature of MgO up to 140GPa is calculated.

Key words: high pressure, bulk transition, melting temperature, molecular dynamics

中图分类号:  (Solid-liquid transitions)

  • 64.70.D-
61.43.Bn (Structural modeling: serial-addition models, computer simulation)