中国物理B ›› 2009, Vol. 18 ›› Issue (11): 5001-5007.doi: 10.1088/1674-1056/18/11/064

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Effect of pressure on the thermal expansion of MgO up to 200~GPa

王成伟1, 刘子江2, 陈其峰3, 孙小伟4, 宋婷5   

  1. (1)College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China; (2)Department of Physics, Lanzhou City University, Lanzhou 730070, China; (3)Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China; (4)School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China; (5)School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 73
  • 收稿日期:2009-02-14 修回日期:2009-05-04 出版日期:2009-11-20 发布日期:2009-11-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10674120 and 10774121), the `Qing Lan' Talent Engineering Funds by Lanzhou Jiaotong University of China (Grant No QL-06-22A), and the Research Foundation from Ministry of Education of China (Grant No 209127).

Effect of pressure on the thermal expansion of MgO up to 200 GPa

Sun Xiao-Wei (孙小伟)a, Liu Zi-Jiang (刘子江)b, Chen Qi-Feng (陈其峰)c, Song Ting (宋婷)ad, Wang Cheng-Wei (王成伟)d   

  1. a School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China; b Department of Physics, Lanzhou City University, Lanzhou 730070, China; c Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China; d College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China
  • Received:2009-02-14 Revised:2009-05-04 Online:2009-11-20 Published:2009-11-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10674120 and 10774121), the `Qing Lan' Talent Engineering Funds by Lanzhou Jiaotong University of China (Grant No QL-06-22A), and the Research Foundation from Ministry of Education of China (Grant No 209127).

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摘要： Constant temperature and pressure molecular dynamics (MD) simulations are performed to investigate the thermal expansivity of MgO at high pressure, by using effective pair-wise potentials which consist of Coulomb, dispersion, and repulsion interactions that include polarization effects through the shell model (SM). In order to take into account non-central forces in crystals, the breathing shell model (BSM) is also introduced into the MD simulation. We present a comparison between the volume thermal expansion coefficient α dependences of pressure P at 300 and 2000~K that are obtained from the SM and BSM potentials and those derived from other experimental and theoretical methods in the case of MgO. Compared with the results obtained by using the SM potentials, the MD results obtained by using BSM potentials are more compressible. In an extended pressure and temperature range, the α value is also predicted. The properties of MgO in a pressure range of 0--200~GPa at temperatures up to 3500~K are summarized.

Abstract: Constant temperature and pressure molecular dynamics (MD) simulations are performed to investigate the thermal expansivity of MgO at high pressure, by using effective pair-wise potentials which consist of Coulomb, dispersion, and repulsion interactions that include polarization effects through the shell model (SM). In order to take into account non-central forces in crystals, the breathing shell model (BSM) is also introduced into the MD simulation. We present a comparison between the volume thermal expansion coefficient α dependences of pressure P at 300 and 2000 K that are obtained from the SM and BSM potentials and those derived from other experimental and theoretical methods in the case of MgO. Compared with the results obtained by using the SM potentials, the MD results obtained by using BSM potentials are more compressible. In an extended pressure and temperature range, the α value is also predicted. The properties of MgO in a pressure range of 0--200 GPa at temperatures up to 3500 K are summarized.

Key words: molecular dynamics simulation, volume thermal expansion coefficient, MgO, high pressure

中图分类号:  (High-pressure effects in solids and liquids)

  • 62.50.-p
65.40.De (Thermal expansion; thermomechanical effects) 62.20.D- (Elasticity) 81.40.Jj (Elasticity and anelasticity, stress-strain relations) 61.66.Fn (Inorganic compounds) 61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling)