Atomic migration near to the grain boundaries of Al wire was analyzed by means of molecular dynamics simulations. The interatomic potential which was used was based upon effective-medium theory. It was shown that the junction point of a grain boundary and a surface was a region where the active movement of atoms occurred. Under tensile loading, not only atomic diffusion but also slip between atomic layers (dislocation movement), was activated in the junction region. If a constraint acted on the surface due to a passivating film, for example, atomic rearrangement near the junction changed markedly.

Molecular Dynamics Study of Surface Effects upon Atomic Migration near Aluminum Grain Boundary. K.Saitoh, H.Kitagawa: Computational Materials Science, 1999, 14[1-4], 13-8