A computer simulation of [100] tilt grain boundaries in Al was described. The atomic interaction was approximated by Morse’s empirical potential. The reconstruction of the atomic structure of grain boundaries the absorption and emission of vacancies was studied. The energetic spectra of grain-boundary states were calculated. The possibility of grain boundary slip was analysed by the construction of the γ-surface. The mechanism of grain boundary slip along special grain boundaries was suggested. Burgers vectors of the grain boundary dislocations were determined.

Computer Simulation of the Interaction of Vacancies with Special Tilt Grain Boundaries. B.F.Demyanov, S.L.Kustov, M.D.Starostenkov: Materials Science and Engineering A, 2004, 387-389, 738-42