| SrF2和BaF2熔化温度的分子动力学模拟 |
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| 引用本文： | 黄晓玉,;程新路,;樊超磊,;陈琼,;苑晓丽.SrF2和BaF2熔化温度的分子动力学模拟[J].化学物理学报(中文版),2009(3):310-314. |
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| 作者姓名： | 黄晓玉 ;程新路 ;樊超磊 ;陈琼 ;苑晓丽 |
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| 作者单位： | [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 |
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| 基金项目： | 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. |
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| 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300K、0．1MPa-7GPa和10．1MPa-3GPa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．
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| 关 键 词： | 分了动力学模拟 熔化温度 状态方程 高压 |
Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2 |
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| Institution: | Xiao-yu Huang, Xin-lu Chenga, Chao-lei Fan, Qiong Chen, Xiao-li Yuan( a. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 510055, China b. College of Electrical Engineering, Northwest University for Nationalities, Lanzhou 733030, China) |
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| Abstract: | 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. |
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| Keywords: | Molecular dynamics simulation Melting temperature Equation of state Highpressure |
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