The accommodation of lithium in bulk ZrO2

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...

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Bibliographic Details
Published in:Solid state ionics 2021-12, Vol.373, p.115813, Article 115813
Main Authors: Stephens, Gareth F., Than, Yan Ren, Neilson, William, Evitts, Lee J., Wenman, Mark R., Murphy, Samuel T., Grimes, Robin W., Cole-Baker, Aidan, Ortner, Susan, Gotham, Natasha, Rushton, Michael J.D., Lee, William E., Middleburgh, Simon C.
Format: Article
Language:English
Subjects:
Accommodation
Batteries
Brouwer diagram
Bulk density
Corrosion
Corrosion mechanisms
Density functional theory
Diffusion
Equilibrium conditions
Fermi-Dirac
Free energy
Heat of formation
Interstitials
Light water reactors
Lithium
Lithium accelerated corrosion
Oxygen
Solubility
Zirconia
Zirconium base alloys
Zirconium dioxide
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Summary: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. •Li (added to primary circuits of light water reactors) not soluble in bulk ZrO2.•Tetragonal and monoclinic ZrO2 (that forms on Zr-alloy cladding) investigated.•Accommodation mechanism predicted to vary with oxygen partial pressure.•Impact of Li on corrosion rates not expected due to low bulk solubility.
ISSN:0167-2738
1872-7689
DOI:10.1016/j.ssi.2021.115813