First-principles studies identify a vacancy mechanism underlying the unusually high O solubility and nucleation of stable O-enriched nanoclusters in defect-containing Fe. Oxygen, confined as an interstitial, shows an exceptionally high affinity for vacancies, an effect enhanced by spin polarization. If vacancies preexist, the O-vacancy pair formation energy essentially vanishes, allowing the O concentration to approach that of the vacancies. This O-vacancy mechanism enables the nucleation of O-enriched nanoclusters, that attract solutes with high O affinities (Ti and Y) and strengthen Fe-based alloys.
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Fu et al. (2007) studied this question.
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