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2004 Volume 13 Issue 7
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Liu Zi-Jiang, Cheng Xin-Lu, Chen Xiang-Rong, Zhang Hong, Lu Lai-Yu. 2004: Application of shell model in molecular dynamics simulation to MgO, Chinese Physics B, 13(7): 1096-1099.
Citation: Liu Zi-Jiang, Cheng Xin-Lu, Chen Xiang-Rong, Zhang Hong, Lu Lai-Yu. 2004: Application of shell model in molecular dynamics simulation to MgO, Chinese Physics B, 13(7): 1096-1099.
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Application of shell model in molecular dynamics simulation to MgO

  • Department of Physics, Lanzhou Teachers College, Lanzhou 730070, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

  • Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

  • Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China

  • Available Online: 30/07/2004
  • Fund Project: the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Ministry of Education
  • 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.
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Application of shell model in molecular dynamics simulation to MgO

  • Available Online: 30/07/2004

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.

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