Defect Properties and Lithium Incorporation in Li2ZrO3

Kobiny Antony Rex, Poobalasuntharam Iyngaran, Kugan Kuganathan, Alexander Chroneos

    Research output: Contribution to journalArticlepeer-review

    7 Citations (Scopus)
    128 Downloads (Pure)


    Lithium zirconate is a candidate material in the design of electrochemical devices and tritium breeding blankets. Here we employ an atomistic simulation based on the classical pair-wise
    potentials to examine the defect energetics, diffusion of Li-ions, and solution of dopants. The Li- Frenkel is the lowest defect energy process. The Li-Zr anti-site defect cluster energy is slightly higher
    than the Li-Frenkel. The Li-ion diffuses along the c axis with an activation energy of 0.55 eV agreeing with experimental values. The most favorable isovalent dopants on the Li and Zr sites were Na and Ti respectively. The formation of additional Li in this material can be processed by doping of Ga on the Zr site. Incorporation of Li was studied using density functional theory simulation. Li incorporation is exoergic with respect to isolated gas phase Li. Furthermore, the semiconducting nature of LZO turns metallic upon Li incorporation.
    Original languageEnglish
    Article number3963
    Number of pages11
    Issue number13
    Publication statusPublished - 1 Jul 2021

    Bibliographical note

    This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


    European Union?s H2020 Programme under Grant Agreement no 824072?HARVESTORE


    • Classical simulation
    • DFT
    • Defects
    • Diffusion
    • Dopants
    • Li ZrO

    ASJC Scopus subject areas

    • Renewable Energy, Sustainability and the Environment
    • Fuel Technology
    • Energy Engineering and Power Technology
    • Energy (miscellaneous)
    • Control and Optimization
    • Electrical and Electronic Engineering


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