The accommodation of lithium in bulk ZrO2

Allbwn ymchwil: Cyfraniad at gyfnodolynErthygl

Fersiynau electronig

Dogfennau

  • SSI Li in ZrO2 final

    Llawysgrif awdur wedi’i dderbyn, 758 KB, dogfen-PDF

    Embargo yn dod i ben: 19/11/22

    Trwydded: CC BY-NC-ND Dangos trwydded

Dangosydd eitem ddigidol (DOI)

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.

Allweddeiriau

Iaith wreiddiolSaesneg
Rhif yr erthygl115813
CyfnodolynSolid State Ionics
Cyfrol373
Dyddiad ar-lein cynnar19 Tach 2021
Dynodwyr Gwrthrych Digidol (DOIs)
StatwsCyhoeddwyd - 15 Rhag 2021
Gweld graff cysylltiadau