Kinetic Monte Carlo Simulation of Non-Equilibrium Lattice-Gas Models: Basic and Refined Algorithms Applied to Surface Adsorption Processes

Abstract

For many growth, transport, or reaction processes occurring on the surfaces or in the bulk of crystalline solids, atoms reside primarily at a discrete periodic array or lattice of sites, actually vibrating about such sites. These atoms make occasional “sudden” transitions between nearby sites due to diffusive hopping, or may populate or depopulate sites due to adsorption and desorption, possibly involving reaction. Most of these microscopic processes are thermally activated, the rates having an Arrhenius form reliably determined by transition state theory [1]. In general, these rates will depend on the local environment (i.e., the occupancy of nearby sites) thus introducing cooperativity into the process, and they may vary over many orders of magnitude.