Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2  

SrF2和BaF2熔化温度的分子动力学模拟

作　　者：黄晓玉[1] 程新路[1] 樊超磊[1] 陈琼[2] 苑晓丽[1] 

机构地区：[1]四川大学原子与分子物理研究所,成都610065 [2]西北民族大学电气工程学院,兰州730030

出　　处：《Chinese Journal of Chemical Physics》2009年第3期310-314,340,共6页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No.10676025） and Research Center of Laser Fusion, China Academy of Engineering Physics.

摘　　要：The shell-model molecular dynamics method was applied to simulate the melting temper- atures 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 temper- atures 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.

关 键 词：Molecular dynamics simulation Melting temperature Equation of state HIGHPRESSURE 

分 类 号：O484[理学—固体物理] TG111.4[理学—物理]