Self-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes

Navaratnarajah Kuganathan, Michael J.D. Rushton, R.W. Grimes, John A. Kilner, Evangelos Gkanas, Alexander Chroneos

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    3 Citations (Scopus)
    4 Downloads (Pure)

    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.
    Original languageEnglish
    Article number451
    Number of pages10
    JournalScientific Reports
    Volume11
    Issue number1
    DOIs
    Publication statusPublished - 11 Jan 2021

    Bibliographical note

    Open Access 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. The 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/.

    Keywords

    • Batteries
    • Computational chemistry

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