嵌入原子方法的研究进展

Progress in Research Embedded-Atom Method

嵌入原子方法(EAM)是由Daw和Baskes于1983年首先提出并加以发展的,它是用于构造金属多体势模型的一种方法。将传统的对势加入到嵌入电子密度函数中,消除了与对势有关的两大问题:Cauchy歧异问题和内聚能—空位形成能。EAM经历了如下发展途径:对势—准原子理论和有效介质理论—原型嵌入原子理论—分析型嵌入原子理论—改进型嵌入原子理论—改进分析型嵌入原子理论。近年来,该理论在计算材料科学中发展十分迅速。本文主要阐述了EAM的发展历程及最新进展情况,并展望了发展趋势。

The theory of Embedded-Atom Method, which can be used to construct Poly-body potential models of metals, was presented and put forward by Daw and Baskes in1983 at first. Two problems, i.e., Cauchy pressure and inter segregation vacancy-formation energy which concern pairr-potetitial, will be eliminated by adding the traditional pair-potential to its embedded electron density function. EAM goes through an evolution route from Pair- potential——Quasi-atom theory, effectivemedium theory, EAM- Analytic, EAM - Modified to EAM MAEAM. Recently, the theory grows rapidly in computational materials science. In the paper, we introduce the course of EAM and the newest progress, and future prospect is also pointed out.