Molecular dynamics simulations, and the nudged elastic-band method for finding transition states and the corresponding activation energies, were used to study the nucleation, growth and motion of misfit dislocation loops at the Ag/Cu(111) interface. Various mechanisms which involved the concerted motion of several atoms were identified. It was found that nucleation required the highest activation energy (1eV). It was noted that these results might suffer from the so-called low-coordination problem; thus putting a limit on the absolute accuracy of the energy barriers which were obtained. For instance, a decrease in the nucleation activation energy to 0.8eV would increase the rate of loop formation at 300K by 3 orders of magnitude.

Simulation of Misfit Dislocation Loops at the Ag/Cu(111) Interface. T.Rasmussen: Physical Review B, 2000, 62[19], 12664-7