对50 000个金属Al原子从液态急冷形成非晶态结构的过程进行了分子动力学模拟研究.采用原子键型和原子团簇类型指数法,发现在其微观结构的转变过程中,与不断增加的1551键型密切相关的二十面体及其缺陷结构的形成起了非常突出的作用.通过各种键型原子团簇的计算,获得团簇多面体结构的分布数据.在可视化的显示下,得到一幅十分清晰的关于团簇多面体结构的特征?捌溲荼涞耐季?建立了一种简单而有效的团簇多面体结构研究方法.同时也对模拟计算结果的微观机理给出了相应的讨论,这对于深入理解非晶态结构的形成机制及其微观过程,将有重要的启示作用.

A molecular dynamics simulation study has been performed to research the processes of 50 000 Al atoms from liquid state to amorphous state by rapid cooling. Using atomic bond-type index method and cluster type index method, it has been found that during the microstructure transition processes the forming of icosahedra and its defective structures related to the increasing 1551 bond-type plays a remarkable role. By counting various atomic bond-types and clusters, the distribution data of various cluster polyhedra are obtained. With the aid of visual handling procedure, a very clear picture on the characters of cluster polyhedron and their evolution are obtained. A simple and effective method for investigating cluster polyhedra has been founded. The corresponding microscopic mechanisms of simulation results are discussed. These will give us an important enlightenment for understanding the forming mechanism and its microscopic process of amorphous structures.