Stability and migration property of helium and self defects in vanadium and V–4Cr–4Ti alloy by first-principles

The stability and migration behavior of helium and self defects in vanadium and V–4Cr–4Ti alloy are studied by first-principles calculations. The tetrahedral site is found as the most stable configuration for interstitial He, followed by the octahedral and substitutional sites. Among the self defects, the monovacancy has lower formation energy (1.71 eV for V and 2.14 eV for V–4Cr–4Ti alloy) than the self interstitial ones. The migration energies for He hopping between the tetrahedral sites are 0.06 and 0.09 eV for vanadium and V–4Cr–4Ti alloy, respectively. Our calculations reveal strong repulsion between two interstitial He atoms and strong attraction between He and vacancy, suggesting that vacancy acts as a trapping site for He impurity and a seed for further bubble formation.