Atomic-resolution Z-contrast scanning transmission electron microscopy revealed the preferential nucleation of electron beam induced damage in selected atomic columns of a tilt grain boundary. Atomic-scale simulations showed that the region of initial damage nucleation corresponded to columns where the formation energies of vacancies and vacancy complexes were very low. It was further predicted that vacancy accumulation in certain pairs of columns could cause structural transformation of the grain-boundary core region.

Vacancy formation and vacancy-induced structural transformation in Si grain boundaries M.F.Chisholm, A.Maiti, S.J.Pennycook, S.T.Pantelides: Materials Science Forum, 1999, 294-296, 161-4