Development of a pair potential for Fe–He by lattice inversion

A new pair potential for helium in bulk iron was developed using a method based on the Chen–Möbius lattice inversion in order to study the effect of He in irradiated iron. By means of molecular dynamic (MD), we have examined this interatomic potential. Comparing with the ab initio calculation results, the stability of He-vacancy clusters at zero temperature and migration energy was well reproduced by this potential.