The Formation Energies and Binding Energies of Helium Vacancy Cluster: Comparative Study in Ni and Pd

Abstract

Molecular dynamics calculations are performed to calculate the formation energy for helium in Ni-vacancy and Pd-vacancy clusters. The binding energies of helium and metal self-interstitial atoms (SIA) to the helium-vacancy cluster are also determined. The comparison of these energies indicates that helium to vacancy ratio (He/V) for helium in Pd is much higher.