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Molecular Dynamics Simulations for Melting Temperatures of CaF2
Liu Zijiang,Cheng Xinlu,Chen Xiangrong,Qi Jianhong,Guo Huazhong
Author NameAffiliationE-mail
Liu Zijiang Department of Physics, Lanzhou Teachers College, Lanzhou 730070; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065  
Cheng Xinlu Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065  
Chen Xiangrong Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065;c. International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 xrchen@physics.scu.edu.cn 
Qi Jianhong Department of Physics, Lanzhou Teachers College, Lanzhou 730070  
Guo Huazhong Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065  
Abstract:
The molecular dynamics method has been applied to simulate the melting temperatures of CaF 2 at elevated temperature and high pressure and to calculate the P~V equation of state of CaF 2 up to 100 GPa at 300 K. The interatomic potential was taken to be the sum of pairwise additive Coulomb, van der Waals attractions, and repulsive interactions. In addition, the shell model was used in molecular dynamics simulation. The pressure dependence of the melting temperature of CaF 2 was predicted up to 4 GPa. However, in order to account for the superheating melting of the molecular dynamic simulation, the simulated melting temperatures of CaF 2 were corrected by the modern theory of melting. Consequently, the melting temperatures of CaF 2 were 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.
Key words:  Melting temperature, Molecular dynamics simulation, Equation of state, High pressure
FundProject:
CaF2熔化温度的分子动力学模拟
刘子江,程新路,陈向荣*,祁建宏,郭华忠
摘要:
利用壳层模型分子动力学方法,研究了高温高压条件下CaF2 的熔化温度,同时计算了温度为300 K、压强上升到100 GPa时CaF2的状态方程.研究中考虑了分子动力学模拟的过热熔化,通过晶体的现代熔化理论,对CaF2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CaF2 的熔化温度.因此,常压下壳层模型分子动力学方法为研究物质熔化提供了一个很好的方法
关键词:  熔化温度  分子动力学模拟  状态方程  高压
DOI:10.1088/1674-0068/18/2/193-196
分类号: