Home > Research > Publications & Outputs > The effect of Sn-VO defect clustering on Zr all...

Associated organisational unit

Electronic data

  • 1-s2.0-S0010938X17307680-main

    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

    Accepted author manuscript, 763 KB, PDF document

    Available under license: CC BY-NC-ND: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License

Links

Text available via DOI:

View graph of relations

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

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Published

Standard

The effect of Sn-VO defect clustering on Zr alloy corrosion. / Bell, B.D.C.; Murphy, S.T.; Grimes, R.W.; Wenman, M.R.

In: Corrosion Science, Vol. 141, 15.08.2018, p. 14-17.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Bell, BDC, Murphy, ST, Grimes, RW & Wenman, MR 2018, 'The effect of Sn-VO defect clustering on Zr alloy corrosion', Corrosion Science, vol. 141, pp. 14-17. https://doi.org/10.1016/j.corsci.2018.06.020

APA

Bell, B. D. C., Murphy, S. T., Grimes, R. W., & Wenman, M. R. (2018). The effect of Sn-VO defect clustering on Zr alloy corrosion. Corrosion Science, 141, 14-17. https://doi.org/10.1016/j.corsci.2018.06.020

Vancouver

Bell BDC, Murphy ST, Grimes RW, Wenman MR. The effect of Sn-VO defect clustering on Zr alloy corrosion. Corrosion Science. 2018 Aug 15;141:14-17. https://doi.org/10.1016/j.corsci.2018.06.020

Author

Bell, B.D.C. ; Murphy, S.T. ; Grimes, R.W. ; Wenman, M.R. / The effect of Sn-VO defect clustering on Zr alloy corrosion. In: Corrosion Science. 2018 ; Vol. 141. pp. 14-17.

Bibtex

@article{91f99272e81e4984ba4f31c05af90ce5,
title = "The effect of Sn-VO defect clustering on Zr alloy corrosion",
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.",
keywords = "Density functional theory, Zirconium, Niobium, Corrosion, Hydrogen pick-up",
author = "B.D.C. Bell and S.T. Murphy and R.W. Grimes and M.R. Wenman",
note = "This is the author{\textquoteright}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",
year = "2018",
month = aug,
day = "15",
doi = "10.1016/j.corsci.2018.06.020",
language = "English",
volume = "141",
pages = "14--17",
journal = "Corrosion Science",
issn = "0010-938X",
publisher = "National Assoc. of Corrosion Engineers International",

}

RIS

TY - JOUR

T1 - The effect of Sn-VO defect clustering on Zr alloy corrosion

AU - Bell, B.D.C.

AU - Murphy, S.T.

AU - Grimes, R.W.

AU - Wenman, M.R.

N1 - 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

PY - 2018/8/15

Y1 - 2018/8/15

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Zirconium

KW - Niobium

KW - Corrosion

KW - Hydrogen pick-up

U2 - 10.1016/j.corsci.2018.06.020

DO - 10.1016/j.corsci.2018.06.020

M3 - Journal article

VL - 141

SP - 14

EP - 17

JO - Corrosion Science

JF - Corrosion Science

SN - 0010-938X

ER -