贵金属Au冷却过程中结构及能量变化的分子动力学计算机模拟

Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Au

通过分子动力学方法，研究了不同冷速下贵金属 Ａｕ在温度 ２０００～３００ Ｋ的冷却过程中微观结构的变化特点。结果发现，冷却速度对Ａｕ的微观结构产生重要影响。采用偶关联函数和健对分析技术对原子局域团簇结构进行分析，并考察了冷却过程中原子势能随温度的变化，比较了Ａｕ的微观结构转变与能量变化的对应关系，从能量转化的角度对冷却过程中Ａｕ的结构变化进行了说明。

By means of molecular dynamics simulation technique, the solidification processes of Au under different cooling velocity has been studied. It has been concluded that the cooling velocity is critical to the structure of Au. With pair distribution function and pairs analysis method, the local symmetry of molecular-cluster has been analyzed. The variations of potential energy with the temperature and the relationship between the energy and the structure of molecular-cluster have also been studied. From the eye of the variation of energy, the conclusion has been discussed.