金属晶体材料中晶界缺陷研究进展

摘要

晶界是一种典型的面缺陷。在晶界面附近，金属晶体的原子排布与完美体相中的晶格排列存在比较明显地不同，从而导致晶界展现出不同的物理性质以及化学性质等。计算机模拟在研究材料微观结构和宏观性质方面扮演着越来越重的角色。重点讨论关于金属晶体中晶界缺陷在计算机模拟方面的最新研究进展，包括用分子动力学方法和第一性原理方法的相关研究进展。%Grain boundary is one kind of plane defect. Near the grain boundary,the atomic arrangement is different from that in bulk,which leads to extraordinary physical property and chemical property. Computer simulation act as an important role in the studies on the microstructure and macroscopic property of materials. In the present work, the recent research progress on the grain boundary defect in metal materials has been introduced, including molecular dynamics method and first-principles method.