Self-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes
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Author(s)
Kuganathan, Navaratnarajah
Grimes, robin
Rushton, Michael
Kilner, john
Gkanas, Evangelos
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.
Date Issued
2021-01-11
Date Acceptance
2020-12-11
Citation
Scientific Reports, 2021, 11, pp.1-10
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/.
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/.
License URL
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://www.nature.com/articles/s41598-020-79919-2#article-info
Grant Number
EP/P026478/1
Publication Status
Accepted
Article Number
451
Date Publish Online
2021-01-11