| MgSiO3状态方程的分子动力学模拟 |
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| 引用本文： | 刘子江,程新路,张芳沛,杨向东,郭媛.MgSiO3状态方程的分子动力学模拟[J].化学物理学报(中文版),2006,19(1):65-68. |
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| 作者姓名： | 刘子江 程新路 张芳沛 杨向东 郭媛 |
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| 作者单位： | 四川大学原子与分子物理研究所,成都,610065;兰州师范高等专科学校物理系,兰州,730070;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;四川大学原子与分子物理研究所,成都,610065;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 |
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| 基金项目： | 中国科学院资助项目;甘肃省自然科学基金 |
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| 摘 要： |
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| 关 键 词： | 状态方程 分子动力学 高压 MgSiO3 |
Simulated Equations of State of MgSiO3 Perovskite |
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| Zi-jiang Liu,Xin-lu Cheng,Fang-pei Zhang,Xiang-dong Yang,Yuan Guo.Simulated Equations of State of MgSiO3 Perovskite[J].化学物理学报(中文版),2006,19(1):65-68. |
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| Authors: | Zi-jiang Liu Xin-lu Cheng Fang-pei Zhang Xiang-dong Yang Yuan Guo |
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| 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. |
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| Keywords: | MgSiO3 Equation of state Molecular dynamics High pressure MgSiO3 |
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