一种估算金属空位形成能的半经验方法

A Semiempirical Method to Estimate Vacancy Formation Energy of Metals

在Ｂｒｏｏｋｓ 模型的基础上，改进了表面能的计算方法，并对ｂｃｃ，ｆｃｃ和ｈｃｐ 典型金属的空位形成能进行了计算，发现计算结果与实验测试平均值间存在线性关系，引入能量修正因子修正后可使两者基本一致，由此发展的半经验方法可对金属空位形成能进行有效预测．

The vacancy formation energy E f is one of the important model parametres of embedded atom method(EAM).The exprimental result of E f is rather scatter,and not aviable for most of metals.Based on the model proposed by Brooks,we have improved the calculation method for surface energy,and calculated E f for typical metals,such as bcc,fcc and hcp metals.It is found a linear relation between the ealculated results and the average exprimental values.They are agreement with each other by introducing a energy modified coefficient.The present semiempirical method can predict the vacancy formation energy efficiently.