高压下钙钛矿结构MgSiO_3的分子动力学研究(英文)

Molecular dynamics study MgSiO_3 perovskite under high pressure

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很好地再现了广泛温度和压强范围内钙钛矿结构MgSiO3的摩尔体积.温度300 K压强上升到120 GPa模拟的钙钛矿结构MgSiO3状态方程和有效的实验结果基本一致.在更高温度和更高压强下模拟的钙钛矿结构MgSiO3状态方程和他人的计算值吻合的很好.另外,还分别计算了温度300 K,900 K,1500 K和2500 K压强上升到120 GPa时MgSiO3的体积压缩率.

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.