LAUSR

Abstract This study aims at characterizing the interstitial Oxygen (O) behaviors in the Vanadium (V) Alloy by means of the first-principles calculations. For this, the interations between vacancy (Vac) and O interstitil atom are studied in detail to obtain the binding energies and stable structures of the complexes. It can be seen that monovacancy binding with two O atoms occupied the opposing octahedral stie are particularly stable, and is liable to form VacO 2 cluster in the V alloys. According to the mass action analysis, the predicted temperature dependence of the concentration for VacO n complexes are presented. Apart from monovacancy, we also consider the trapping behavior of vacancy cluster on the O atoms. The results also prove that one vacancy can trap two O atoms in the V alloys. Based the diffusion theory, we obtain the diffusion coefficients as a function of temperature with or without the vacancy effect in the V alloys. The predicted O diffusion coefficients in defect-free V alloys from our first-principles calculations are in excellent ageement with the experimental data, meanings that the vacancy-limited mechanism does not play the key role for O diffusion in V alloys. Regarding the interactions between vacancy, solutes and O atom, combining with the diffusion barriers of O affected by vacancy and solute, we infer the formation mechanism of the precipitates in the V alloys.