Pair potential for Fe–He

A new potential for helium in bulk iron was developed in order to study the effect of He in irradiated iron. As helium in iron degrades the material properties, a good description of He defects is of importance for studying radiation damage with He present in iron. We show that a purely repulsive pair potential is enough to reproduce electronic structure calculations results from the literature for He defect formation and migration. Ab initio data for short range Fe–He dimer interaction is used to describe the high energy part of the potential.