Interatomic potentials for simulation of He bubble formation in W

Abstract A new interatomic pair potential for W–He is described, which includes a short range modification to the Ackland–Thetford tungsten potential. Molecular dynamics simulations using these potentials accurately reproduce ab initio results of the formation energies and ground state positions of He point defects and self interstitial atoms in W. Simulations of larger He–vacancy clusters with up to 20 vacancies and 120 He atoms show strong binding of both He and vacancies to He–vacancy clusters for all cluster sizes. For small clusters, the qualitative agreement with ab initio results is good, although the vacancy binding energy is overestimated by the interatomic potential.