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.
In this work, the melting properties of Mo under high temperature and high pressure are stud- led 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 atmos- pheric pressure is 2695K, which is in good agreement with experimental data. We also studied the struc- ture change of Mo in the melting process through the radial distribution function and the HA index.
作者
王浩
夏继宏
程正富
WANG Hao XIA Ji-Hong CHENG Zheng-Fu(Chongqing University of Posts and Telecommunications, Chongqing 400065, China Chongqing University of Arts And Science, Chongqing 402160, China)
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2016年第6期1317-1321,共5页
Journal of Sichuan University(Natural Science Edition)
基金
重庆市人社局博士后科研项目特别资助项目(Xm2014109&Rc201449)
重庆市教委自然科学基金(KJ1401108)
重庆文理学院研究生科研项目(M2016ME09)
关键词
金属钼
分子动力学
熔化性质
高温高压
Molybdenum
Molecular dynamics simulations
Melting property
High temperature and high pressure
