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.
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)
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
