RbCl熔解的分子动力学模拟研究

采用等压分子动力学模拟方法，研究了从晶相到液相不同温度下ＲｂＣｌ体系的结构和性质，等压模拟咄等容怀致的平衡性质和结构特征，键序参数计算，不计及导热过程情形下，体系在振荡驰豫时间量级内完成熔化过程，由于不需要密度数据，等压模拟有望发展成为材料设计中的一种手段。

A Study of Molecular Dynamics Simulation for Rubidium Chloride Melting

The structures and properties of RbCl system at different temperatures have been studies by using the constant pressure molecular dynamics simulation. The equilibrium properties, transport properties, and structure characteristics given by the constant pressure simulation are coincident with those from the constant volume simulation. The calculation of bond order parameters indicated that the melting process of system took a time of magintude order of vibration relaxation under the condition without introducing thermal conduction mechanism. It is expected that the constant pressure simulation can be developed into a useful tool for material design, because the density data of materials designed is not necessary in the simulation.