高压下金属Mo熔化性质与其熔化结构的理论研究

Theoretical study on melting properties and structures of Mo under high pressure

摘要:

本文采用分子动力学结合镶嵌原子势方法研究了高温高压下金属Mo的熔化性质.详细分析了Mo的熔化曲线并给出了熔化曲线T-P（温度-压强）方程, 计算得到了Mo的等温压缩曲线和等压曲线. 理论上获得Mo在常压下的平衡点温度为2695K, 与其他实验和理论数据都符合的很好. 同时我们还通过径向分布函数和HA指数研究了Mo在熔化过程中的结构变化情况.

Abstract:

In this work, the melting properties of Mo under high temperature and high pressure are studied by using the molecular dynamics simulations with embedded atom potential. We analyze the melting curves of Mo in detail and give the temperature-pressure equation. The isothermal compression curve and isobaric curve are computed at the same time. We obtain that the equilibrium temperature at atmospheric pressure is 2695K, which is in good agreement with experimental data. We also studied the structure change of Mo in the melting process through the radial distribution function and the HA index.