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The high solubility of oxygen in Ti, Zr and Hf makes it difficult tostabilize the protective oxide scales on their surfaces as the subsurfaceregions can serve as boundless sinks that continuously dissolve oxygen.Alloying elements are crucial to reduce the oxygen solubility and diffusivitywithin early transition metals. Past studies have shown that substitutionalalloying additions to titanium repel interstitial oxygen. Here we usefirst-principles calculations to show that this repulsion is short ranged andidentify a variety of factors that are likely responsible for the repulsiveinteraction. We identify a unique hybridization phenomenon between dissolvedsubstitutional elements and interstitial oxygen within hcp Ti that leads to arepulsive interaction at short distances, similar to that between closed-shellatoms. Calculations of Bader charges also suggest the existence of short-rangeCoulomb interactions due to the accumulation of charge on the substitutionalsolute and interstitial oxygen that is drawn from the Ti host.

Investigating the electronic origins of the repulsion between substitutional and interstitial solutes in hcp Ti