二十面体准晶对非晶形成影响的模拟  

Molecular Dynamics Simulations of the Effect of Icosahedral Quasicrystal on the Formation of Amorphous

作　　者：周国荣[1] 吴佑实[1] 张川江[1] 赵芳[1] 

机构地区：[1]山东大学(南校区)材料科学与工程学院,济南250061

出　　处：《物理化学学报》2003年第1期13-16,共4页Acta Physico-Chimica Sinica

基　　金：山东省自然科学基金(Y2000B02)资助项目~

摘　　要：采用分子动力学模拟技术,以液态金属Ni为例,研究了在不同冷却条件下形成晶体及非晶的过程.模拟采用镶嵌原子法(EAM)作用势,得到了不同温度、不同冷却速度下Ni的径向分布函数以及原子组态变化的重要信息,利用键对分析技术探讨了二十面体准晶对非晶形成的影响.By means of molecular dynamics simulation technique,the solidification process of Ni under different cooling rates has been studied.The variation of potential energy with temperature and the relationship between the energy and the structure of molecular cluster have also been studied.With pair distribution function and pairs analysis method,the local symmetry of molecular cluster has been analyzed.From the view of pairs analysis,the conclusion has been discussed.

关 键 词：非晶形成 二十面体准晶 分子动力学模拟 镶嵌原子法作用势 金属镍 液固转变 动力学 热力学 

分 类 号：O753[理学—晶体学]