Lattice kinetic Monte-Carlo modelling of helium–vacancy cluster formation in bcc iron

Abstract The decomposition of a uniform solid solution of helium atoms and vacancies in bcc iron at 300 °C is investigated by lattice kinetic Monte-Carlo with binding and mobility parameters for vacancies and helium atoms from recently published ab initio calculations. It is demonstrated that He–vacancy binding results in the formation of stable and highly mobile small He–V complexes, which play an essential part in the He clustering kinetics.