ZnO岩盐结构熔化特性的分子动力学模拟

Molecular Dynamics Simulation for Melting Properties of the Rocksalt Structure of ZnO

利用分子动力学方法和经验势模型对岩盐结构ZnO高压下的熔化特性进行了研究.对ZnO闪锌矿结构常压下的熔化进行模拟,发现存在过热熔化现象,通过与实验比较得到其过热48%的结论,然后利用该结论修正得到了ZnO岩盐结构0-50 GPa的高压熔化相图.其中岩盐结构ZnO高压熔化曲线在压力低于7 GPa时和由L indem ann熔化方程得到的结果符合很好.

The empirical potential has been employed to simulate the melting of the rocksalt structure of ZnO at high pressure with the molecular dynamics （MD） method. The melting of ZnO with zinc-blende structure is simulated at normal pressure by MD method, which indicates that there exist superheating melting phenomena. The degree of superheating was 48% compared with experimental data 2 248 K. According to the result of superheating of ZnO with zinc-blende structure, this paper has modified the melting temperatures and phase diagrams of the rock-salt structure of ZnO in the pressure range of 0-50 GPa. The melting curve of the rock-salt structure of ZnO from MD calculations is in good agreement with the result obtained from Lindemann melting equation at the pressure below 7 GPa.