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高压下MgO熔化特性的分子动力学模拟
引用本文:李守义,刘正来,南雅公,张志荣.高压下MgO熔化特性的分子动力学模拟[J].化学物理学报,2006,19(4):315-318.
作者姓名:李守义  刘正来  南雅公  张志荣
作者单位: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
摘    要: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.

关 键 词:熔化温度  分子动力学模拟  高压

Molecular Dynamics Simulation of MgO Melting at High Pressure
Shou-yi Li,Zheng-lai Liu,Ya-gong Nan and Zhi-rong Zhang.Molecular Dynamics Simulation of MgO Melting at High Pressure[J].Chinese Journal of Chemical Physics,2006,19(4):315-318.
Authors:Shou-yi Li  Zheng-lai Liu  Ya-gong Nan and Zhi-rong Zhang
Institution:Department of Physics, Hexi University, Zhangye 734000, China
Abstract:Molecular dynamics simulation was used to study the melting of MgO at high pressures. The melting temperature of MgO was accurately obtained at elevated temperature and high pressure after corrections based on the modern theory of melting. The calculated melting curve was compared with the available experimental data and other theoretical results at the pressure range of 0-135 GPa. The corrected melting temperature of MgO is in good agreement with the results from Lindemann melting equation and the two-phase simulated results below 15 GPa.
Keywords:Melting temperature  Molecular dynamics simulation  High pressure
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