单晶Al熔化的分子动力学模拟  

Molecular Dynamics Simulation for Melting Process of Single-crystal Aluminum

作　　者：侯银菊[1] 刘晋允[1] 李莉[1] 李秀平[1] 

机构地区：[1]山西大学理论物理研究所,山西太原030006

出　　处：《山西大学学报（自然科学版）》2013年第3期416-420,共5页Journal of Shanxi University(Natural Science Edition)

基　　金：国家基础科学人才培养基金(J1103210);山西省现代物流信息化智能配送系统研发项目

摘　　要：采用Adams嵌入原子势(EAM),利用分子动力学方法对单晶Al的熔化过程进行了模拟,分析了Al样品体熔化过程中结构、能量的变化及表面熔化过程中固-液界面的移动情况.模拟的结果表明:对于Al样品体熔化过程,体系的体积和内能在1 205K发生突变;通过计算1 000-1 200K下Al的表面熔化速度,得出热力学熔点为985K,与存在的实验结果基本吻合.Molecular dynamics simulations employing an embedded atom method potential are used to investigate the surface melting and bulk melting processes of single-crystal aluminum.The volume and internal energy of the system during bulk melting process are analyzed.The movements of the solid-liquid interface position during surface melting process are observed.The simulation results show that the volume and internal energy in the system shows a sudden increase between 1 200 K and 1 205 K in bulk melting process and the solid-liquid interface retain still at 985 K in the surface melting process.

关 键 词：分子动力学 单晶Al 体熔点 热力学熔点 嵌入原子势 

分 类 号：O469[理学—凝聚态物理]