Acta Metall Sin  1997, Vol. 33 Issue (1): 54-68    DOI:

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ENERGETICS OF METALLIC DEFECT AND ELECTRONIC STRUCTURE OF DOPED GRAIN BOUNDARY

WANG Chongyu (Central Iron and Steel Research Institute; Ministry of Metallurgical Industry; Beijing 100081)

WANG Chongyu (Central Iron and Steel Research Institute; Ministry of Metallurgical Industry; Beijing 100081). ENERGETICS OF METALLIC DEFECT AND ELECTRONIC STRUCTURE OF DOPED GRAIN BOUNDARY. Acta Metall Sin, 1997, 33(1): 54-68.

Abstract References Related Articles Recommended Metrics Download:  PDF(2394KB)  Export:  BibTeX | EndNote (RIS)       Abstract  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. Key words:  interaction of atoms      doped grain boundary      electronic structure      Received:  18 January 1997      Service E-mail this article Add to citation manager E-mail Alert RSS （） Articles by authors URL:  https://www.ams.org.cn/EN/     OR     https://www.ams.org.cn/EN/Y1997/V33/I1/54 1 Wigner E P, Seitz F. Solid State Phys, 1995:95 2 Seitz F. Modern Theory of Solid. New York: McGraw-Hill, 1940 3 Callway J. Quantum Theory of the Solid StaIe, London: Academic Press INC, 1976 4 Hume Rothery W, Raynor G V. 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