The accommodation of lithium in bulk ZrO2

Stephens, G.F. and Than, Y.R. and Neilson, W. and Evitts, L.J. and Wenman, M.R. and Murphy, S.T. and Grimes, R.W. and Cole-Baker, A. and Ortner, S. and Gotham, N. and Rushton, M.J.D. and Lee, W.E. and Middleburgh, S.C. (2021) The accommodation of lithium in bulk ZrO2. Solid State Ionics, 373: 115813. ISSN 0167-2738

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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.

Item Type:
Journal Article
Journal or Publication Title:
Solid State Ionics
Additional Information:
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
Uncontrolled Keywords:
?? brouwer diagramfermi-diraclithium accelerated corrosionsolubilityzirconiacorrosiondensity functional theorylight water reactorslithiumoxygenzircaloyaccelerated corrosionalloying additionsbrouwe diagramcoolant chemistrydensity-functional-theorylight water ??
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01 Jun 2022 14:15
Last Modified:
28 May 2024 11:45