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Self-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes

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Title: Self-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes
Authors: Kuganathan, N
Grimes, R
Rushton, M
Kilner, J
Gkanas, E
Item Type: Journal Article
Abstract: Tetragonal garnet-type Li7La3Zr2O12 is an important candidate solid electrolyte for all-solid-state lithium ion batteries because of its high ionic conductivity and large electrochemical potential window. Here we employ atomistic simulation methods to show that the most favourable disorder process in Li7La3Zr2O12 involves loss of Li2O resulting in lithium and oxygen vacancies, which promote vacancy mediated self-diffusion. The activation energy for lithium migration (0.45 eV) is much lower than that for oxygen (1.65 eV). Furthermore, the oxygen migration activation energy reveals that the oxygen diffusion in this material can be facilitated at higher temperatures once oxygen vacancies form.
Issue Date: 11-Jan-2021
Date of Acceptance: 11-Dec-2020
URI: http://hdl.handle.net/10044/1/84979
DOI: 10.1038/s41598-020-79919-2
ISSN: 2045-2322
Publisher: Nature Publishing Group
Start Page: 1
End Page: 10
Journal / Book Title: Scientific Reports
Volume: 11
Copyright Statement: © The Author(s) 2021. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. Te images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Funder's Grant Number: EP/P026478/1
Publication Status: Accepted
Article Number: 451
Online Publication Date: 2021-01-11
Appears in Collections:Materials
Faculty of Natural Sciences
Faculty of Engineering



This item is licensed under a Creative Commons License Creative Commons