Numerical studies of epitaxial kinetics: What can computer simulation tell us about nonequilibrium crystal growth?

Abstract

Computer‐simulation‐based numerical study of nonequilibrium crystal growth is reviewed with the specific emphasis on molecular‐beam epitaxy (MBE). We discuss in detail how computer simulation naturally allows for a quantitative analysis of the effects of various kinetic processes (e.g., surface and bulk diffusion, evaporation, chemical reaction, etc.) on the epitaxial growth quality. Some general features of two extensively employed simulation methods, namely, the molecular dynamics and the stochastic Monte Carlo techniques, are pointed out. We also contrast and compare these techniques, discussing their relative merits and limitations. Predictive abilities of various simulation techniques with respect to MBE growth modes and mechanisms are critically examined. It is shown that general trends as functions of growth parameters such as temperature, substrate orientation, deposition rate, etc. can be qualitatively well understood on the basis of current simulations, however, detailed quantitative predictions...