Computer simulations were made of a  = 3 grain boundary that was tilted by 84, with respect to the coherent (111) twin boundary, around the <211> zone axis. Atomic relaxation was carried out at constant pressure by using molecular dynamics methods, together with an Andersen-Parrinello-Rahman Lagrangian and a semi-empirical potential of Finnis-Sinclair type. The calculations predicted that the most stable boundary configuration contained layers of predominantly body-centered cubic material. The theoretical predictions were confirmed by high-resolution transmission electron microscopic observations.

C.Schmidt, M.W.Finnis, V.Vitek, F.Ernst: Materials Science Forum, 1996, 207-209, 337-40