高压下MgO熔化特性的分子动力学模拟(英文)

• 作 者: 李守义 刘正来 南雅公 张志荣
• 机 构: 河西学院物理系,河西学院物理系,河西学院物理系,河西学院物理系 张掖 734000,张掖 734000,张掖 734000,张掖 734000
• 出 处: Chinese Journal of Chemical Physics
• 发表日期: 2006年04期
• 关键词: 动力学模拟 MgO 熔化特性 熔化温度 分子动力学模拟 melting 分子动力学方法 高压 mantle 晶体

利用分子动力学方法,模拟研究了高压下MgO的熔化特性．通过晶体的现代熔化理论,对MgO的分子动力学模拟熔化温度进行了修正,得到了高温高压下MgO的熔化温度．计算得到的MgO熔化曲线和已有的实验及其它理论结果在0-135 GPa进行了比较,发现修正得到的MgO熔化温度和由Lindemann熔化方程及两相方法得到的结果在压力低于15 GPa时符合很好．同时,MgO熔化模拟有效解释了一阶相变分子动力学过程中出现的过热熔化现象．

Using molecular dynamics method, the melting behavior of MgO under high pressure was simulated. Based on the modern melting theory of crystal, the molecular dynamics simulation melting temperature of MgO was modified, and the melting temperature of MgO was obtained under high temperature and high pressure. Calculated MgO melting curve and the existing experimental and other theoretical results at 0-135 GPa were compared and found that the corrected MgO melting temperature and Lindemann melting equation and two-phase results obtained at pressures below 15 GPa In line with the good. Simultaneously, the melting simulation of MgO effectively explains the phenomenon of overheating and melting in the first order phase transition molecular dynamics.