Stress relaxation and misfit dislocation nucleation in the growth of misfitting films: A molecular dynamics simulation study

The low-temperature growth and relaxation of misfitting films are analyzed on the basis of two-dimensional molecular dynamics simulations using Lennard–Jones potentials. The temporal evolution of the surface morphology and the mechanisms for misfit dislocation nucleation and stress relaxation are monitored. Pseudomorphic film growth is observed up to a critical thickness. In some cases, the formation of voids within the film relaxes some of the stress. At the critical thickness, dislocations nucleate and relax most of the misfit. The critical thickness increases with decreasing lattice mismatch and depends on the sign of the misfit. The critical thickness of compressively strained films is smaller than that of films with the same magnitude of misfit, but in tension. The mechanism of dislocation nucleation is different in tension and compression and, in all cases, is associated with the roughness of the film surface. In the compressive misfit case, dislocations nucleate by squeezing-out an atom at the base of surface depressions. In the tensile misfit case, however, the nucleation of misfit dislocations involves the concerted motion of a relatively large number of atoms, leading to insertion of an extra lattice ~plane! row into an already continuous film. These results show that the critical thickness depends intimately on the film morphology which, in turn, is determined as an integral part of the film growth process. © 1998 American Institute of Physics. @S0021-8979~98!05401-2#