摘要
本文利用分子动力学方法和有效经验对势模型对MgO高温高压下的物态方程进行了研究，发现分子动力学方法得到的MgO岩盐结构的摩尔体积（温度范围：300-2000K，压力范围：0-100GPa）和实验结果吻合；另外，基于势模型的可靠性预测了300-2000K和0～100GPa的温压范围内MgO岩盐结构的P-V-T关系，并对两种势模型计算结果进行了比较研究．计算得到的高温高压下MgO物态方程在地球物理学具有重要的参考价值，
The pressure-volume-temperature （P-V-T） relationship of MgO has been calculated for conditions of high pressure （0--100 GPa） and high temperature （300--2000 K） using molecular dynamics simulations with the very similar potential models of Stoneham-Sangster and Lewis-Catlow. The results obtained have been discussed and compared with the corresponding values reported in the recent literature. Our simulated structural and thermodynamic data at normal condition is well accorded with the existing experimental data and theoretical results. This is a good verification for a reliable performance of the potential model used in all simulations.
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2008年第4期899-903,共5页
Journal of Sichuan University(Natural Science Edition)
