By comparing the results of embedded atom method and modified embedded atom method calculations, it was found that the smoothness of the energy versus angle curves depended upon the interatomic potential. It was noticed that the curves for modified embedded atom method calculations and for experimental data appeared to be similar. All of the cusps in the calculated results were observed experimentally, although some cusps were not reproduced by the simulation and the cusp depths were greater on the experimental curve. It was noted that the experiments yielded information on the grain boundary free energy, whereas the calculations were limited to the consideration of configurational internal energies at absolute zero. Although the calculations were limited to a special case, a comparison of the results obtained using 2 different potentials suggested that the angular dependency of the potential was important; even in the case of close-packed face-centered cubic metals.

A.Seki, O.Hellman, S.Tanaka: Scripta Materialia, 1996, 34[12], 1867-70