物理化学学报 >> 1995, Vol. 11 >> Issue (10): 890-895.doi: 10.3866/PKU.WHXB19951007

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RbCl熔解的分子动力学模拟研究

程兆年,丁弘,雷雨,许立   

  1. 中国科学院上海冶金研究所，上海 200050
  • 收稿日期:1994-12-31 修回日期:1995-03-07 发布日期:1995-10-15
  • 通讯作者:

A Study of Molecular Dynamics Simulation for Rubidium Chloride Melting

Cheng Zhao-Nian,Ding Hong,Lei Yu,Xu Li   

  1. Shanghai Institute of Metallurgy,Academia Sinica,Shanghai 200050
  • Received:1994-12-31 Revised:1995-03-07 Published:1995-10-15
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摘要：

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．等压模拟给出与等客模拟一致的平衡性质、输运性质和结构特征．键序参数计算表明，在不计及导热过程情形下，体系在振荡弛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

关键词: RbCl, 熔解过程, 等压分子动力学模拟

Abstract:

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.

Key words: RbCl, Melting process, Constant-pressure molecular dynamics simulation