一种近似计算金属多空位形成能的方法  

A method to estimate vacancy-cluster formation energy of metals

作　　者：贾冲[1] 张喜燕[1,2,3] 

机构地区：[1]西南交通大学材料科学与工程学院,成都 610031 [2]重庆大学材料科学与工程学院,重庆400000 [3]广西大学物理科学与工程技术学院,南宁 530004

出　　处：《南京大学学报（自然科学版）》2009年第2期280-285,共6页Journal of Nanjing University（Natural Science）

基　　金：国家自然科学项目(50461001)

摘　　要：空位以及多空位的形成能的计算对研究空演位变行为有重要意义.本文利用已经现有的单、双空位形成能结果,采用刚性球模型来表达空位,得出了金属多空位形成能的计算公式,并且进行了讨论.计算了部分体心立方过渡金属的多空位形成能(3空位,4空位)和结合能,并与现有的结果进行比较,结果相差较小.The calculation of vacancy and vacancy-cluster formation energy is significant important to the vacancies evolution. The present results of mono-vacancy and di-vacancy formation energy were used. The vacancy is consid- ered as a rigid ball, and the formula that to calculate the multi-vacancy formation energy was gotten and discussed. The formation and cohesive energy of the vacancies in BCC transition metals were calculated, which were compared with present result, both the results are matched.

关 键 词：空位 空位形成能 空位结合能 多空位 

分 类 号：TG111.2[金属学及工艺—物理冶金]