Atomistic Studies of the Structure and Properties of Grain Boundaries with Substitutional Impurities: Progress Report, July 1984-June 30, 1985

摘要

We have completed a detailed study of the segregation in Cu-Bi, Cu-Ag, Ag-Au and Au-Ag systems and continued calculations on Fe-Sn and Fe-Sb systems. At the same time we have investigated the relationship between structural multiplicity of boundary structures and interpretation of x-ray diffraction from grain boundaries and it appears that the outstanding discrepancy between the calculated structures and those reconstructed from the x-ray data has been resolved. Principal results of the studies of the segregation effects as well as the proposed interpretation of the x-ray diffraction data from grain boundaries in terms of averaging a number of multiple structures of grain boundaries are summarized. 22 refs.