Molecular statics techniques were used to investigate atomic configurations of the S = 5 (210)[001] tilt grain boundary, in face-centered cubic crystals, that corresponded to local minima in the internal energy of the bicrystal. Two cohesion models were used. One of them was an n-body potential which was fitted to Cu, and the other was a Lennard-Jones potential well which was suited to the case of a solid in which dispersion forces predominated. Regardless of the cohesion model which was used, energy minimization showed that 1 stable symmetrical, and 2 metastable asymmetrical, configurations of this boundary existed at 0K. This appeared to be the first time that an asymmetrical configuration had been identified in the present boundary, whose stability was - to some extent - potential-independent. Because the excess energy difference for the symmetrical configuration was weak, it was thought likely that all of the boundary structures could exist or coexist at high temperatures and be frozen-in if the bicrystal was rapidly cooled. Structural phase transitions could therefore occur in the boundary.

Low-Energy Configurations of the S = 5 (210)[001] Tilt Grain Boundary in FCC Crystals. P.Grigoriadis, T.Karakostas, P.Komninou, V.Pontikis: Materials Science Forum, 1999, 294-296, 177-80