It was noted that kinetic Monte Carlo simulations, with regard to damage accumulation and growth under irradiation, required prior knowledge of the formation of these defects, of the relative stabilities of the various types of defect, of their interactions and of their mobilities. Many of these parameters could be obtained from molecular dynamics calculations by using empirical potentials or from ab initio calculations. The number of parameters necessary to obtain a complete picture was quite large. Kinetic Monte Carlo simulation could be used to isolate the parameters which had most influence on the outcome of calculations. Attention was focused here on the form of the damage existing after the collision cascade. The form of the cascade, as deduced from molecular dynamics simulations, was described. It was demonstrated that the form of the cascade markedly changed the nucleation and growth of the He-vacancy clusters which were possible precursors of voids and bubbles.

Kinetic Monte Carlo Simulations Applied to Irradiated Materials - the Effect of Cascade Damage in Defect Nucleation and Growth. M.J.Caturla, N.Soneda, T.Diaz de la Rubia, M.Fluss: Journal of Nuclear Materials, 2006, 351[1-3], 78-87