A new Fe–He pair potential

A pair potential for the Fe–He system has been developed based on recent magnetic potentials of Fe and ab initio data. The new potentials can reproduce simple He defects, the migration energy of the tetrahedral He interstitial and various He cluster properties in single crystal system of bcc iron with He atoms. The potentials are used to study the He energetics of single and bi-interstitial clusters in a Σ3(1 1 2) boundary plane using a bi-crystal simulation geometry.