非晶态金属Al中微团簇多面体结构及其演变规律的模拟研究  

A simulation study on configurations and transforming rules of cluster polyhedra in amorphous metal Al

作　　者：郑采星[1] 刘让苏[1] 董科军[1] 卢小勇[2] 彭平[1] 刘海蓉[3] 徐仲榆[3] 谢泉[4] 

机构地区：[1]湖南大学应用物理系,长沙410082 [2]湖南大学电气工程学院,长沙410082 [3]湖南大学化学化工学院,长沙410082 [4]长沙交通学院基础科学部,长沙410076

出　　处：《原子与分子物理学报》2002年第1期59-64,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金资助项目 (批准号 :5 98710 16 )~~

摘　　要：对 5 0 0 0 0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 15 5 1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及其演变的图景。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 。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.

关 键 词：非晶态金属 Al 分子动力学 团簇多面体 计算机模拟 铝原子 微观结构 演变规律 

分 类 号：O562.1[理学—原子与分子物理] TG111[理学—物理]