Computer simulation study of the structure of vacancies in grain boundaries

Publisher Website
Google Scholar
Abstract
The structure of vacancies in grain boundaries has been investigated by computer molecular statics employing pairwise potentials. In order to gain an impression of the vacancy structures which may occur generally, a number of variables was investigated, including metal type, boundary type, degree of lattice coincidence, and choice of boundary site. In all cases the vacancies remained as distinguishable point defects in the relatively irregular boundary structures. However, it was found that the vacancy often induced relatively large atomic displacements in the core of the boundary. These displacements often occurred only in the direct vicinity of the vacancy, but in certain cases they were widely distributed in the boundary, sometimes at surprisingly large distances. In certain cases the displacements included a large inward relaxation of one, or more, of the atoms neighboring the vacancy, and the initial vacant site became effectively ″split″. These results were classified and discussed in relation to the variables listed above. Several binding energies to the boundary were also calculated. Finally, the relevance of the results to the mechanism of boundary self-diffusion was discussed.