Abstract Density functional theory simulations were used to study Sn defect clusters in the oxide layer of Zr-alloys. Clustering was shown to play a key role in the accommodation of Sn in ZrO 2 , with the {Sn Zr :V O } × bound defect cluster dominant at all oxygen partial pressures below 10 −20 atm, above which Sn Zr × is preferred. {Sn Zr :V O } × is predicted to increase the tetragonal phase fraction in the oxide layer, due to the elevated oxygen vacancy concentration. As corrosion progresses, the transition to Sn Zr × , and resultant destabilisation of the tetragonal phase, is proposed as a possible explanation for the early first transition observed in Sn-containing Zr–Nb alloys.

中文翻译：

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Sn-VO缺陷簇对Zr合金腐蚀的影响

摘要 利用密度泛函理论模拟研究了锆合金氧化层中的锡缺陷簇。团簇显示出在 ZrO 2 中容纳 Sn 中起关键作用，{Sn Zr :VO } × 束缚缺陷簇在低于 10 -20 atm 的所有氧分压下占主导地位，高于该值时优选 Sn Zr × 。由于氧空位浓度升高，{Sn Zr :VO } × 预计会增加氧化物层中的四方相分数。随着腐蚀的进行，向 Sn Zr × 的转变以及由此产生的四方相的不稳定被认为是在含 Sn 的 Zr-Nb 合金中观察到的早期第一次转变的可能解释。