Trapping of interstitial defects: filling the gap between the experimental measurements and DFT calculations

Abstract

We show that any impurity will slow the diffusion of oxygen in Nb. Using a first-principles plane-wave pseudopotential method and the supercell model, we calculated the interaction energies between substitutional atoms (SA) (X = Ti, V, Ta, Zr, and Hf) and interstitial oxygen in a Nb matrix. All impurities act as traps for oxygen: undersized SA (Ti and V) have strongest binding at the nearest octahedral interstice, while for oversized SA (Zr and Hf), the strongest trapping site is the second-nearest octahedral interstice. We evaluated the diffusion coefficients of O in the Nb–X alloys using kinetic Monte Carlo (KMC) modeling based in the transition state theory, using our calculated oxygen migration energies. From this, the effective (average) X–O interaction energies were extracted using the Oriani model (Oriani 1970 Acta Metall. 18 147–57). The effective X–O interaction energies are close to the strongest interaction energies between X and O obtained from the direct supercell calculations. The phenomenological effective diffusion barrier obtained from the KMC modeling is close to the energy difference between the most stable configuration and the highest saddle point along the diffusion path. Both results demonstrate that the weaker trapping site has negligible influence on the diffusion of O.