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    Rights statement: This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review. To access the final edited and published work seehttps://pubs.acs.org/doi/10.1021/acs.jpcc.0c02551

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Influence of Lithium Vacancy Defects on Tritium Diffusion in β-Li2TiO3

Research output: Contribution to journalJournal articlepeer-review

Published
<mark>Journal publication date</mark>11/06/2020
<mark>Journal</mark>Journal of Physical Chemistry C
Issue number23
Volume124
Number of pages9
Pages (from-to)12286-12294
Publication StatusPublished
Early online date13/05/20
<mark>Original language</mark>English

Abstract

Lithium metatitanate, Li2TiO3, is a leading candidate for application as a tritium breeding material in a future fusion reactor. Following transmutation of lithium, the tritium must escape the crystal in order to be extracted for use in the fusion plasma. The rate-limiting step to release tritium from the Li2TiO3 pebbles is diffusion through the crystal grains. In this work, the activation barriers for tritium diffusion have been calculated using density functional theory. The results show that tritium can diffuse as an interstitial with a barrier of 0.52 eV. However, when a tritium ion becomes bound to a lithium vacancy defect, the energy required to either detrap the tritium from the vacancy or for the cluster to diffuse increases to >1 eV. Overall, these results suggest that the introduction of lithium vacancies due to Li burn-up may lead to an increase in tritium retention in the pebbles. Copyright © 2020 American Chemical Society.

Bibliographic note

This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review. To access the final edited and published work seehttps://pubs.acs.org/doi/10.1021/acs.jpcc.0c02551