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Simulated Equations of State of MgSiO3 Perovskite
Zi-jiang Liu1,2, Xin-lu Cheng1, Fang-pei Zhang1, Xiang-dong Yang*1, Yuan Guo3
1.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;2.Department of Physics, Lanzhou Teachers College, Lanzhou 730070, China;3.Institute of Electronic Information Science and Technology, lanzhou Teachers College, Lanzhou 730070, China
Abstract:
The equation of state of MgSiO3 perovskite under high pressure and high temperature is simulated using the molecular dynamics method. It was found that the molecular dynamics simulation is very successful in accurately reproducing the measured molar volumes of MgSiO3 perovskite over a wide range of temperatures and pressures. The simulated equation of state of MgSiO3 perovskite matched experimental data at up to 140GPa at 300 K, as well as the fitting data of others and results from the first-principles simulation based on the local density approximation. The simulated equations of state of MgSiO3 perovskite at higher temperatures and higher pressures also correspond to the other calculations. In addition, the volume compression data of MgSiO3 perovskite is simulated up to 120 GPa at 300, 900, 2000 and 3000 K, respectively.
Key words:  Equation of state, Molecular dynamics, High pressure, MgSiO3
FundProject:
MgSiO3状态方程的分子动力学模拟
刘子江1,2,3, 程新路1, 张芳沛1, 杨向东*1, 郭媛3
1.四川大学原子与分子物理研究所,成都,610065;2.兰州师范高等专科学校物理系,兰州,730070;3.兰州师范高等专科学校电子信息科学与技术研究所,兰州,730070
摘要:
利用分子动力学方法,研究了高温高压下钙钛矿结构MgSiO3的状态方程.研究表明,分子动力学模拟结果精确地再现了广泛温度和压强范围内MgSiO3的摩尔体积.在300 K压强上升到140 GPa模拟的MgSiO3状态方程和有效的实验值、他人的拟合值以及基于局域密度近似的第一原理计算结果基本一致.并且更高温度和更高压强下模拟的MgSiO3状态方程和他人的计算值吻合的很好.另外,还分别计算了300、900、2000和3000 K压强上升到120 GPa时MgSiO3的体积压缩率.
关键词:  状态方程  分子动力学  高压  MgSiO3
DOI:10.1360/cjcp2006.19(1).65.4
分类号: