Kinetic Monte Carlo simulations of heteroepitaxial growth with an atomistic model of elasticity

Abstract

We have implemented Kinetic Monte Carlo (KMC) simulations of growth of heteroepitaxial thin films. A simple cubic Solid-on-Solid (SOS) model is used to describe the atomic configurations and nearest neighbor bonds are used to describe the energetics. Elastic effects are modeled using harmonic springs between atoms displaced from their lattice positions. The misfit strain is a consequence of different equilibrium spring lengths for the substrate and film. The consistency of this elastic model with continuum theories for strained surfaces has been shown by performing elastic energy calculations for various morphologies. KMC simulations for submonolayer deposition show scaling behavior in the island size distribution. The resulting island shapes are predominantly square and do not show any shape transitions in the physically relevant range of conditions. This method gives a detailed understanding of elastic interactions and their interplay with surface diffusion in heteroepitaxial systems.