Self-trapped interstitial-type defects in iron

Abstract

Small interstitial-type defects in iron with complex structures and very low mobilities are revealed by molecular dynamics simulations. The stability of these defect clusters formed by nonparallel {110} dumbbells is confirmed by density functional theory calculations, and it is shown to increase with increasing temperature due to large vibrational formation entropies. This new family of defects provides an explanation for the low mobility of clusters needed to account for experimental observations of microstructure evolution under irradiation at variance with the fast migration obtained from previous atomistic simulations for conventional self-interstitial clusters.