Lattice kinetic Monte Carlo simulations of defect evolution in crystals at elevated temperature

A lattice kinetic Monte Carlo (LKMC) model for vacancy diffusion and aggregation in crystalline silicon at elevated temperature is developed and analyzed in detail by comparing predicted cluster aggregation, thermodynamics, structures and diffusivities with properties obtained from molecular dynamics (MD) simulations. The lattice KMC model is based on a long-range bond-counting scheme in which the bond energies are determined by regression to a single non-equilibrium MD simulation of vacancy aggregation. It is shown that the resulting KMC model is able to capture important high temperature entropic contributions by coarse-graining off-lattice relaxations around defect clusters.