CAJ | 학술논문

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:300-2000 K,压力范围:0～100 GPa)和实验结果吻合;另外,基于势模型的可靠性预测了300-2000K和0～100 GPa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.
본문이용분자동역학방법화유효경험대세모형대MgO고온고압하적물태방정진행료연구,발현분자동역학방법득도적MgO암염결구적마이체적(온도범위:300-2000 K,압력범위:0～100 GPa)화실험결과문합;령외,기우세모형적가고성예측료300-2000K화0～100 GPa적온압범위내MgO암염결구적P-V-T관계,병대량충세모형계산결과진행료비교연구.계산득도적고온고압하MgO물태방정재지구물이학구유중요적삼고개치.
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.