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    Rights statement: This is the author’s version of a work that was accepted for publication in Corrosion Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Corrosion Science, 141, 2018 DOI: 10.1016/j.corsci.2018.06.020

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

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<mark>Journal publication date</mark>15/08/2018
<mark>Journal</mark>Corrosion Science
Volume141
Number of pages4
Pages (from-to)14-17
Publication StatusPublished
Early online date20/06/18
<mark>Original language</mark>English

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

Bibliographic note

This is the author’s version of a work that was accepted for publication in Corrosion Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Corrosion Science, 141, 2018 DOI: 10.1016/j.corsci.2018.06.020