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
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
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.
Received: 14 February 2009
Revised: 04 May 2009
Accepted manuscript online:
(Theory of crystal structure, crystal symmetry; calculations and modeling)
Fund: 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).
Cite this article:
Sun Xiao-Wei (孙小伟), Liu Zi-Jiang (刘子江), Chen Qi-Feng (陈其峰), Song Ting (宋婷), Wang Cheng-Wei (王成伟) Effect of pressure on the thermal expansion of MgO up to 200 GPa 2009 Chin. Phys. B 18 5001
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