The atomic structure and formation energy of the Σ5 tilt grain boundary, (100) surface and their junction in aluminum were analyzed by means of molecular dynamics simulations based upon effective medium theory. The results showed that the grain-boundary energy and the surface energy were 476 and 921mJ/m2, respectively.

Analysis on Structure and Formation Energy of Junction of Grain Boundary and Surface in Aluminum by Molecular Dynamics. T.Kitamura, Y.Umeno, M.Okabe: Journal of the Society of Materials Science, 1999, 48[9], 991-6