CaF2熔化温度的分子动力学模拟 |
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作者单位: | 兰州师范高等专科学校物理系,兰州,730070;四川大学原子分子物理研究所,成都,610065;四川大学原子分子物理研究所,成都,610065;四川大学原子分子物理研究所,成都,610065;中国科学院国际材料物理中心,沈阳,110016;兰州师范高等专科学校物理系,兰州,730070 |
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摘 要: |
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关 键 词: | 熔化温度 分子动力学模拟 状态方程 高压 |
Molecular Dynamics Simulations for Melting Temperatures of CaF2 |
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Authors: | Liu Zijiang Cheng Xinlu Chen Xiangrong Qi Jianhong Guo Huazhong |
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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. |
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Keywords: | Melting temperature Molecular dynamics simulation Equation of state High pressure |
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