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Chin. Phys., 2006, Vol. 15(1): 224-228    DOI: 10.1088/1009-1963/15/1/037
GEOPHYSICS, ASTRONOMY, AND ASTROPHYSICS Prev   Next  

Molecular dynamics of MgSiO3 perovskite melting

Cheng Xin-Lua, Yang Xiang-Donga, Zhang Honga, Liu Zi-Jiangb, Cai Ling-Cangc
a Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065, China; b Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065, China;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
Abstract  The melting curve of MgSiO3 perovskite is simulated using molecular dynamics simulations method at high pressure. It is shown that the simulated equation of state of MgSiO3 perovskite is very successful in reproducing accurately the experimental data. The pressure dependence of the simulated melting temperature of MgSiO3 perovskite reproduces the stability of the orthorhombic perovskite phase up to high pressure of 130GPa at ambient temperature, consistent with the theoretical data of the other calculations. It is shown that its transformation to the cubic phase and melting at high pressure and high temperature are in agreement with recent experiments.
Keywords:  melting temperature      molecular dynamics      high pressure  
Received:  12 January 2005      Revised:  08 May 2005      Published:  20 January 2006
PACS:  71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)  
  62.50.-p (High-pressure effects in solids and liquids)  
  64.70.D- (Solid-liquid transitions)  
  91.60.Fe (Equations of state)  
  91.60.Hg (Phase changes)  
  65.40.Ba (Heat capacity)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos 10274055 and 10376021),the Natural Science Foundation of Gansu Province, China (Grant No 3ZS051-A25-027) and the Scientific Research Foundation of Education Bureau of Gansu Province, China (Grant No 0410-01).

Cite this article: 

Cheng Xin-Lu, Yang Xiang-Dong, Zhang Hong, Liu Zi-Jiang, Cai Ling-Cang Molecular dynamics of MgSiO3 perovskite melting 2006 Chin. Phys. 15 224

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