Lithium concentration dependent elastic properties of battery electrode materials from first principles calculations

Yue Qi, Louis G. Hector, Christine James, Kwang Jin Kim

    Research output: Research - peer-reviewArticle

    • 47 Citations

    Abstract

    This paper aims to help fill a gap in the literature on Li-ion battery electrode materials due to the absence of measured elastic constants needed for diffusion induced stress models. By examining results from new first principles density functional theory (DFT) calculations of LiCoO2, LiMn2O4, (and their delithiated hosts, CoO2 and MnO2), LixAl alloys, and data from the extant literature on LiFePO4 (and FePO4), LiTi2O4 (and Li2Ti2O4), LixSi, LixSn and lihtium graphite-interaction-compounds, a compelling picture emerges on the dependency of the elastic properties on Li concentration. Specifically, three distinct categories of behavior are found: (a) the averaged Young's moduli change very minimally upon lithiation of the spinel and olivine structures; (b) lithiation induced stiffening is observed only when new and stronger bonds between the Li ions and the hostmaterials are formed in layered compounds; and (c) for alloy-forming electrode materials, such as Si, β-Sn and Al, the averaged Young's moduli of lithiated compounds follow the linear rule of mixtures. The tendency of ductile or brittle behavior electrode materials is investigated with the Pugh criterion, and a ductile to brittle transition was found to occur during lithiation of Al and β-Sn, but not in Si.

    LanguageEnglish (US)
    PagesF3010-F3018
    JournalJournal of the Electrochemical Society
    Volume161
    Issue number11
    DOIs
    StatePublished - 2014

    Profile

    electrode materials
    electric batteries
    elastic properties
    lithium
    Lithium
    Electrodes
    modulus of elasticity
    ions
    Elastic moduli
    stiffening
    olivine
    spinel
    tendencies
    graphite
    density functional theory
    interactions
    Graphite
    Elastic constants
    Density functional theory
    Ions

    ASJC Scopus subject areas

    • Electrochemistry
    • Electronic, Optical and Magnetic Materials
    • Materials Chemistry
    • Surfaces, Coatings and Films
    • Renewable Energy, Sustainability and the Environment
    • Condensed Matter Physics

    Cite this

    Lithium concentration dependent elastic properties of battery electrode materials from first principles calculations. / Qi, Yue; Hector, Louis G.; James, Christine; Kim, Kwang Jin.

    In: Journal of the Electrochemical Society, Vol. 161, No. 11, 2014, p. F3010-F3018.

    Research output: Research - peer-reviewArticle

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