论文标题
分子动力学模拟的Supeionic复合SRCL $ _2 $的熔融线和热力学特性
Melting line and thermodynamic properties of a supeionic compound SrCl$_2$ by molecular dynamics simulation
论文作者
论文摘要
在本文中，我们通过分子动力学方法研究了高温下超离子导体$ SRCL_2 $的热力学特性。首先，我们计算熔点。然后，我们计算在温度到熔化的温度下的状态方程和响应函数（热容量，热膨胀系数等）。我们表明，响应函数在温度远高于过渡到导电状态的温度下显示最大值或最小值，因此与该过渡无关。
In the present paper we study the thermodynamic properties of superionic conductor $SrCl_2$ 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 at the temperatures well above the temperature of transition into the conductive state, and therefore are not related to this transition.
