Abstract
The oxidation susceptibility of UN Σ5(210) grain boundary (GB) decorated with Al, Cr or Ni is assessed by first-principles modelling. The predictions show that the low segregation energy of O at the Al-doped GB leads to increasing O enrichment, which explains the high O concentration observed in experiments. GB with Ni exhibits formidable antioxidant capability but enhances sensitivity to embrittlement. Cr dopant not only effectively reduces O segregation but also improves the cohesive capability of oxidized GB. Our work clarifies the mechanisms of (un)-doped UN GB oxidation from an atomic perspective, in which analysis so far rests on experiments only.
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