ELECTRONIC STRUCTURE OF GRAIN BOUNDARY IN TRANSITION METAL Ni

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 activity.The results show that the relaxed Σ5 grain boundary may possibly exist and have the ability to trap electrons.Compared 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.