Self-diffusion in garnet-type Li 7 La3Zr2O12 solid electrolytes

Abstract Tetragonal garnet-type Li 7 La3Zr2O12 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 disorde...

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Autores principales:	Navaratnarajah Kuganathan, Michael J. D. Rushton, Robin W. Grimes, John A. Kilner, Evangelos I. Gkanas, Alexander Chroneos
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/2700cf65982749eabab1aea93e568920
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spelling	oai:doaj.org-article:2700cf65982749eabab1aea93e5689202021-12-02T14:01:20ZSelf-diffusion in garnet-type Li 7 La3Zr2O12 solid electrolytes10.1038/s41598-020-79919-22045-2322https://doaj.org/article/2700cf65982749eabab1aea93e5689202021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-79919-2https://doaj.org/toc/2045-2322Abstract Tetragonal garnet-type Li 7 La3Zr2O12 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 Li 7 La3Zr2O12 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.Navaratnarajah KuganathanMichael J. D. RushtonRobin W. GrimesJohn A. KilnerEvangelos I. GkanasAlexander ChroneosNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Navaratnarajah Kuganathan Michael J. D. Rushton Robin W. Grimes John A. Kilner Evangelos I. Gkanas Alexander Chroneos Self-diffusion in garnet-type Li 7 La3Zr2O12 solid electrolytes
description	Abstract Tetragonal garnet-type Li 7 La3Zr2O12 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 Li 7 La3Zr2O12 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.
format	article
author	Navaratnarajah Kuganathan Michael J. D. Rushton Robin W. Grimes John A. Kilner Evangelos I. Gkanas Alexander Chroneos
author_facet	Navaratnarajah Kuganathan Michael J. D. Rushton Robin W. Grimes John A. Kilner Evangelos I. Gkanas Alexander Chroneos
author_sort	Navaratnarajah Kuganathan
title	Self-diffusion in garnet-type Li 7 La3Zr2O12 solid electrolytes
title_short	Self-diffusion in garnet-type Li 7 La3Zr2O12 solid electrolytes
title_full	Self-diffusion in garnet-type Li 7 La3Zr2O12 solid electrolytes
title_fullStr	Self-diffusion in garnet-type Li 7 La3Zr2O12 solid electrolytes
title_full_unstemmed	Self-diffusion in garnet-type Li 7 La3Zr2O12 solid electrolytes
title_sort	self-diffusion in garnet-type li 7 la3zr2o12 solid electrolytes
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/2700cf65982749eabab1aea93e568920
work_keys_str_mv	AT navaratnarajahkuganathan selfdiffusioningarnettypeli7la3zr2o12solidelectrolytes AT michaeljdrushton selfdiffusioningarnettypeli7la3zr2o12solidelectrolytes AT robinwgrimes selfdiffusioningarnettypeli7la3zr2o12solidelectrolytes AT johnakilner selfdiffusioningarnettypeli7la3zr2o12solidelectrolytes AT evangelosigkanas selfdiffusioningarnettypeli7la3zr2o12solidelectrolytes AT alexanderchroneos selfdiffusioningarnettypeli7la3zr2o12solidelectrolytes
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Self-diffusion in garnet-type Li 7 La3Zr2O12 solid electrolytes

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