中国物理B ›› 2004, Vol. 13 ›› Issue (7): 1096-1099.doi: 10.1088/1009-1963/13/7/022

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Application of shell model in molecular dynamics simulation to MgO

刘子江1, 程新路2, 张红2, 逯来玉2, 陈向荣3   

  1. (1)Department of Physics, Lanzhou Teachers College, Lanzhou 730070, China; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 收稿日期:2003-12-30 修回日期:2004-02-12 出版日期:2004-07-05 发布日期:2005-07-05
  • 基金资助:
    Project supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Ministry of Education.

Application of shell model in molecular dynamics simulation to MgO

Liu Zi-Jiang (刘子江)ab, Cheng Xin-Lu (程新路)b, Chen Xiang-Rong (陈向荣)bc, Zhang Hong (张红)b, Lu Lai-Yu (逯来玉)b   

  1. a Department of Physics, Lanzhou Teachers College, Lanzhou 730070, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • Received:2003-12-30 Revised:2004-02-12 Online:2004-07-05 Published:2005-07-05
  • Supported by:
    Project supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Ministry of Education.

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摘要： The P－V－T equation of state of MgO has been simulated under high pressure and elevated temperature using the molecular dynamics (MD) method with the breathing shell model (BSM). It is found that the MD simulation with BSM is very successful in reproducing accurately the measured molar volumes of MgO over a wide range of temperature and pressure. In addition, the MD simulation reproduces accurately the measured volume compression data of MgO up to 100GPa at 300K. It is demonstrated that the MD simulated P－V－T equation of state of MgO could be applied as a useful internal pressure calibration standard at elevated temperatures and high pressures.

关键词: equation of state, breathing shell model, molecular dynamics, MgO

Abstract: The P－V－T equation of state of MgO has been simulated under high pressure and elevated temperature using the molecular dynamics (MD) method with the breathing shell model (BSM). It is found that the MD simulation with BSM is very successful in reproducing accurately the measured molar volumes of MgO over a wide range of temperature and pressure. In addition, the MD simulation reproduces accurately the measured volume compression data of MgO up to 100GPa at 300K. It is demonstrated that the MD simulated P－V－T equation of state of MgO could be applied as a useful internal pressure calibration standard at elevated temperatures and high pressures.

Key words: equation of state, breathing shell model, molecular dynamics, MgO

中图分类号:  (Structural modeling: serial-addition models, computer simulation)

  • 61.43.Bn
64.30.-t (Equations of state of specific substances)