壳层模型分子动力学在CaO研究中的应用

利用壳层分子动力学方法结合有效的对势,研究了高压条件下CaO的熔化曲线。研究表明,分子动力学模拟结果精确地再现了广泛压强范围内CaO的状态方程。研究中考虑了分子动力学模拟熔化存在的过热现象,通过晶体的现代熔化理论,对CaO的分子动力学模拟熔化温度进行了修正,获得了高温高压下CaO正确的熔化温度。因此,常压下引入壳层模型的分子动力学为研究物质熔化提供了一个很好的方法,这种方法可进一步推广到其它物质的高压熔化研究中。

Shell model in molecular dynamics simulation: Application to CaO

The melting curve of CaO is simulated using shell model molecular dynamics method combines with effective pair potentials under high pressure.It is shown that the simulated equation of state of CaO is very successful in reproducing accurately the experimental data over a wide range of pressure.In order to account for the superheating melting of the molecular dynamic simulation,the simulated melting temperatures of CaO is corrected by modern theory of melting.Consequently,the melting temperatures of CaO are accurately obtained at elevated temperature and high pressure.Therefore,it is shown that shell model molecular dynamics simulation at constant pressure indeed provides a useful tool for studying the melting temperatures of other materials under high pressures.