The properties of the cluster HenV, an iron vacancy with an increasing number of He atoms, was studied with molecular statics and molecular dynamics simulations. A study of the binding energy of the self-interstitial atom (SIA) and the He, showed that from n = 6 the HenV cluster was stable and cannot shrink anymore, and from n = 16 the HenV2 cluster was stabilized by the emission of SIA in the form of a <110> dumb-bell. Calculation of the pressure exercised by the HenV cluster showed local peak normal stress and shear stress values up to 9 and 4GPa, respectively. The local configurations of HenV suggested that with increasing helium content, a high symmetry configuration close to a face centered cubic lattice was formed.

Helium-Vacancy Cluster in a Single BCC Iron Crystal Lattice. N.Gao, M.Victoria, J.Chen, H.Van Swygenhoven: Journal of Physics - Condensed Matter, 2011, 23[24], 245403