Ab initio study of formation, migration and binding properties of helium–vacancy clusters in aluminum

Abstract

Ab initio calculations based on density functional theory have been performed to study the dissolution and migration of helium, and the stability of small helium–vacancy clusters He n V m ( n, m=0–4) in aluminum. The results indicate that the octahedral configuration is more stable than the tetrahedral. Interstitial helium atoms are predicted to have attractive interactions and jump between two octahedral sites via an intermediate tetrahedral site with low migration energy. The binding energies of an interstitial He atom and an isolated vacancy to a He n V m cluster are also obtained from the calculated formation energies of the clusters. We find that the di- and tri-vacancy clusters are not stable, but He atoms can increase the stability of vacancy clusters.