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

Bell, B.D.C. and Murphy, S.T. and Grimes, R.W. and Wenman, M.R. (2018) The effect of Sn-VO defect clustering on Zr alloy corrosion. Corrosion Science, 141. pp. 14-17. ISSN 0010-938X

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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.

Item Type:

Journal Article

Journal or Publication Title:

Corrosion Science

Additional Information:

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

Subjects:

?? density functional theoryzirconiumniobiumcorrosionhydrogen pick-up ??

Departments:

Faculty of Science and Technology > Engineering

ID Code:

126099

Deposited By:

ep_importer_pure

Deposited On:

26 Jun 2018 10:20

Refereed?:

Yes