First-principles Study on the Properties of Point Defects in Hcp-Dy

Abstract

This Ab initio density functional theory calculations have been used to study the properties of point defects for hexagonal close-packed (hcp) Dysprosium (Dy), e.g., the formation energies of self-interstitial atoms (SIAs), mon-vacancy, interstitial H atoms and interstitial He atoms. The results indicate that most of the self-interstitial configurations are stable. The formation energy of an interstitial H atom is less than that of a substitutional H atom, and it is also found that the formation energy of an interstitial He atom is smaller than that of a substitutional He atom in hcp Dy, which agrees with those results from other hcp structure metals.