CAJ | 학술논문

利用分子动力学方法,研究了高温高压下钙钛矿结构MgSiO3的状态方程.研究表明,分子动力学模拟结果精确地再现了广泛温度和压强范围内MgSiO3的摩尔体积.在300 K压强上升到140 GPa模拟的MgSiO3状态方程和有效的实验值、他人的拟合值以及基于局域密度近似的第一原理计算结果基本一致.并且更高温度和更高压强下模拟的MgSiO3状态方程和他人的计算值吻合的很好.另外,还分别计算了300、900、2000和3000 K压强上升到120 GPa时MgSiO3的体积压缩率.
이용분자동역학방법,연구료고온고압하개태광결구MgSiO3적상태방정.연구표명,분자동역학모의결과정학지재현료엄범온도화압강범위내MgSiO3적마이체적.재300 K압강상승도140 GPa모의적MgSiO3상태방정화유효적실험치、타인적의합치이급기우국역밀도근사적제일원리계산결과기본일치.병차경고온도화경고압강하모의적MgSiO3상태방정화타인적계산치문합적흔호.령외,환분별계산료300、900、2000화3000 K압강상승도120 GPa시MgSiO3적체적압축솔.
The equation of state of MgSiO3 perovskite under high pressure and high temperature is simulated using the molecular dynamics method. It was found that the molecular dynamics simulation is very successful in accurately reproducing the measured molar volumes of MgSiO3 perovskite over a wide range of temperatures and pressures. The simulated equation of state of MgSiO3 perovskite matched experimental data at up to 140GPa at 300 K, as well as the fitting data of others and results from the first-principles simulation based on the local density approximation. The simulated equations of state of MgSiO3 perovskite at higher temperatures and higher pressures also correspond to the other calculations. In addition, the volume compression data of MgSiO3 perovskite is simulated up to 120 GPa at 300, 900, 2000 and 3000 K, respectively.