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

Lattice Kinetic Monte Carlo Simulations of Defect Evolution in Crystals at Elevated Temperature. J.Dai, W.D.Seider, T.Sinno: Molecular Simulation, 2006, 32[3-4], 305-14