ELECTRONIC STRUCTURE OF GRAIN BOUNDARY IN TRANSITION METAL Ni

作     者：王崇愚 曾跃平 

作者机构：International Centre for Materials Physics Academia Sinica and Central Iron and Steel Research Institute Beijing 100081 PRC Central Iron and Steel Research Institute Beijing 100081 PRC 

出 版 物：《Science China Mathematics》 (中国科学：数学（英文版）)

年 卷 期：1992年第35卷第12期

页      面：1466-1474页

核心收录：

学科分类：07[理学] 08[工学] 

基　　金：Project supported by the National Natural Science Foundation of China and the Fund of International Centre for Materials Physics of Academia Sinica 

主　　题：electronic structure recursion method and grain boundary energy. 

摘      要：Based on the coincidence site lattice model and by use of the molecular dynamic method for relaxing the atoms in the grain boundary, the atomic coordinates of Σ5 grain boundary are presented. And the recursion method is utilized to calculate the electronic structures of crystal transition metal Ni and the transition metal Ni containing the grain boundary. The grain boundary energy, bond order, the interaction between atoms and the charge transfer are obtained. Meanwhile, we defined the electronic *** results show that the relaxed Σ5 grain boundary may possibly exist and have the ability to trap *** with that of the crystalline Ni,the interatomic force in the grain boundary tends to decrease, meaning that the grain boundary belongs to a kind of structure with weak connection.