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Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2
Xiao-yu Huang,Xin-lu Cheng*,Chao-lei Fan,Qiong Chen,Xiao-li Yuan
Author NameAffiliationE-mail
Xiao-yu Huang Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Xin-lu Cheng* Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China chengxl@scu.edu.cn 
Chao-lei Fan Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Qiong Chen College of Electrical Engineering, Northwest University for Nationalities, Lanzhou 733030, China  
Xiao-li Yuan Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Abstract:
The shell-model molecular dynamics method was applied to simulate the melting temperatures of SrF2 and BaF2 at elevated temperatures and high pressures. The same method was used to calculate the equations of state for SrF2 and BaF2 over the pressure range of 0.1 MPa-3 GPa and 0.1 MPa-7 GPa. Compared with previous results for equations of state,the maximum errors are 0.3% and 2.2%, respectively. Considering the pre-melting in the fluorite-type crystals, we made the necessary corrections for the simulated melting temperatures of SrF2 and BaF2. Consequently, the melting temperatures of SrF2 and BaF2 were obtained for high pressures. The melting temperatures of SrF2 and BaF2 that were obtained by the simulation are in good agreement with available experimental data.
Key words:  Molecular dynamics simulation, Melting temperature, Equation of state, High pressure
FundProject:
Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2
黄晓玉,程新路*,樊超磊,陈琼,苑晓丽
摘要:
利用壳层模型分子动力学方法,考虑萤石结构分子中的预熔化现象,对SrF2和BaF2的分子动力学模拟熔化温度进行修正,获得了高压下SrF2和BaF2的熔化温度. 同时给出了300 K、0.1 Mpa~7GPa和0.1 Mpa~3 GPa时SrF2和BaF2的状态方程,与已有研究结果的最大误差分别为0.3%和2.2%. 计算所得SrF2和BaF2常压下的熔点与已有的实验结果符合较好. 对于SrF2和BaF2分子体积变化和已有的熔化模拟的差别也做了比较和讨论.
关键词:  分子动力学模拟,熔化温度,状态方程,高压
DOI:10.1088/1674-0068/22/03/310-314
分类号: