The effect of Sn–VO defect clustering on Zr alloy corrosion

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 ZrO2, with the {SnZr:VO}× bound defect cluster dominant at all oxygen partial pressures below 10−20 atm, above which SnZr...

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Bibliographic Details
Published in:Corrosion science 2018-08, Vol.141, p.14-17
Main Authors: Bell, B.D.C., Murphy, S.T., Grimes, R.W., Wenman, M.R.
Format: Article
Language:English
Subjects:
Clustering
Corrosion
Corrosion effects
Density functional theory
Hydrogen pick-up
Niobium
Niobium base alloys
Phase transitions
Zirconium
Zirconium alloys
Zirconium base alloys
Zirconium dioxide
Zirconium oxides
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Summary: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 ZrO2, with the {SnZr:VO}× bound defect cluster dominant at all oxygen partial pressures below 10−20 atm, above which SnZr× is preferred. {SnZr:VO}× 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 SnZr×, 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.
ISSN:0010-938X
1879-0496
DOI:10.1016/j.corsci.2018.06.020