原子与分子物理学报2006，Vol.23Issue(2)：317-322,6.
高压下钙钛矿结构MgSiO3的分子动力学研究
Molecular dynamics study MgSiO3 perovskite under high pressure
摘要
Abstract
The equation of state of MgSiO3 perovskite is simulated under high temperature and high pressure using molecular dynamics method. It is found that the molecular dynamics simulation is very successful in reproducing accurately the measured molar volumes of MgSiO3 perovskite over a wide range of temperature and pressure. The simulated equation of state of MgSiO3 perovskite up to 120 GPa at 300 K is in good agreement with the available experimental data. The simulated equations of state of MgSiO3 perovskite at higher temperatures and higher pressures are also in excellent agreement with the other calculations. In addition, the volume compression data of MgSiO3 perovskite is simulated up to 120 GPa at 300 K, 900 K, 1500 K and 2500 K, respectively.关键词
状态方程/分子动力学/高压/MgSiO3Key words
Equation of state,molecular dynamics,high pressure,MgSiO3分类
数理科学引用本文复制引用
陈志雄,刘子江,祁建宏,刘永刚,郭媛..高压下钙钛矿结构MgSiO3的分子动力学研究[J].原子与分子物理学报,2006,23(2):317-322,6.基金项目
国家自然科学基金(10274055) （10274055）
甘肃省自然科学基金(3ZS051-A25-027) （3ZS051-A25-027）
甘肃省教育部科学研究基金(0410-01). （0410-01）
