CAJ | 학술논문

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.
이용각층모형분자동역학방법,연구료고온고압조건하CaF2 적용화온도,동시계산료온도위300 K、압강상승도100 GPa시CaF2적상태방정.연구중고필료분자동역학모의적과열용화,통과정체적현대용화이론,대CaF2적분자동역학모의용화온도진행료수정, 획득료고온고압하CaF2 적용화온도.인차,상압하각층모형분자동역학방법위연구물질용화제공료일개흔호적방법.
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. 