ABSTRACT

In the present paper we study the thermodynamic properties of superionic conductor SrCl₂ at high temperatures by means of molecular dynamics method. Firstly, we calculate the melting line. Then we compute the equations of state and the response functions (heat capacity, thermal expansion coefficient, etc.) at the temperatures up to the melting. We show that the response functions show maxima or minima. Moreover, the temperature of transition into the superionic state only moderately depends on the pressure.

中文翻译：

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分子动力学模拟超离子化合物SrCl2的熔线和热力学性质

摘要

本文采用分子动力学方法研究了超离子导体SrCl ₂在高温下的热力学性质。首先，我们计算熔化线。然后我们计算状态方程和响应函数（热容量、热膨胀系数等）在直至熔化的温度下。我们表明响应函数显示最大值或最小值。此外，转变为超离子态的温度仅适度地取决于压力。