A brief description was presented of a formalism for modeling point defect diffusion in crystalline systems using a Monte Carlo technique. The main approximations required to construct a practical scheme were briefly discussed, with special emphasis on the proper treatment of charged dopants and defects. This was followed by tight binding calculations of the diffusion barrier heights for charged vacancies. Finally, an application of the kinetic lattice Monte Carlo method to vacancy diffusion was presented.

Self-Consistent Kinetic Lattice Monte Carlo. A.Horsfield, S.Dunham, H.Fujitani: Materials Research Society Symposium – Proceedings, 1999, 538, 285-90