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利用考虑声子效应的准谐近似Debye模型势结合基于密度泛函理论的平面波赝势方法,研究了高温高压下CaSiO_3钙钛矿的热力学性质.在常温常压下CaSiO_3钙钛矿的状态方程与实验结果吻合得很好.获得了压强上升到150 GPa,温度上升到2000 K时CaSiO_3钙钛矿的热力学参量体积模量、热膨胀和热容与温度和压强的关系.
The thermodynamic properties of CaSiO_3 perovskite under high temperature and pressure were studied by using the quasi-harmonic Debye model potential considering the phonon effect and the plane-wave pseudopotential method based on density functional theory. The state equation of CaSiO_3 perovskite at normal temperature and pressure was The experimental results agree well with each other.The thermodynamic parameters of bulk modulus, thermal expansion and heat capacity of CaSiO 3 perovskite at elevated temperatures up to 150 GPa and 2000 K are obtained as a function of temperature and pressure.