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  • The_accommodation_of_lithium_in_bulk_ZrO2_

    Rights statement: This is the author’s version of a work that was accepted for publication in Solid State Ionics. 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 Solid State Ionics, 373, 2022 DOI: 10.1016/j.ssi.2021.115813

    Accepted author manuscript, 426 KB, PDF document

    Embargo ends: 19/11/22

    Available under license: CC BY-NC-ND

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The accommodation of lithium in bulk ZrO2

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Published
  • G.F. Stephens
  • Y.R. Than
  • W. Neilson
  • L.J. Evitts
  • M.R. Wenman
  • S.T. Murphy
  • R.W. Grimes
  • A. Cole-Baker
  • S. Ortner
  • N. Gotham
  • M.J.D. Rushton
  • W.E. Lee
  • S.C. Middleburgh
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Article number115813
<mark>Journal publication date</mark>15/12/2021
<mark>Journal</mark>Solid State Ionics
Volume373
Number of pages7
Publication StatusPublished
Early online date19/11/21
<mark>Original language</mark>English

Abstract

Lithium is known to accelerate the corrosion of zirconium alloys in light water reactor conditions. Identifying the mechanism by which this occurs will allow alloying additions and alternative coolant chemistries to be proposed with the aim of improved performance. Accommodation mechanisms for Li in bulk ZrO2 were investigated using density functional theory (DFT). Defects including oxygen and zirconium vacancies along with lithium, zirconium and oxygen interstitials and several small clusters were modelled. Predicted formation energies were used to construct Brouwer diagrams. These show how competing defect species concentrations change across the monoclinic and tetragonal oxide layers. The solubility of Li into ZrO2 was determined to be very low indicating that Li solution into the bulk, under equilibrium conditions, is an unlikely cause for accelerated corrosion.

Bibliographic note

This is the author’s version of a work that was accepted for publication in Solid State Ionics. 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 Solid State Ionics, 373, 2022 DOI: 10.1016/j.ssi.2021.115813