ENERGETICS OF METALLIC DEFECT AND ELECTRONIC STRUCTURE OF DOPED GRAIN BOUNDARY
金属缺陷能量学基础及掺杂晶界电子结构

In this paper, we reviewed that a first principles interatomic potential and the theoretical calculation method of interaction energy between atoms, which are developed by us. Meanwhile, the important role of the energetic functions in the studies of the electronic structure of the impurity-grain boundary complexes and the basic properties of the crystal are reported. On the other hand, the electronic structure and the doping effect of intermetallic compound are studied by the use of first principles method and Green function method. The quantum effect of impurity-grain boundary complexes and the correlation mechanism between the electronic structure with the property of a1loy and dislocation reaction are explored.We find that Boron and Nitrogen have strengthening effect for the cohesion of grain boundary, and the phosphorous and sulphur are embrittle exements in the grain boundary of Ni-base alloy. Molybdemum influence the deformation mechanism of Ti-Al intermetallic compound.