First-principles calculations of lithium-ion migration at a coherent grain boundary in a cathode material, LiCoO2

Hiroki Moriwake, Akihide Kuwabara, Craig A.J. Fisher, Rong Huang, Taro Hitosugi, Yumi H. Ikuhara, Hideki Oki, Yuichi Ikuhara

    Research output: Contribution to journalArticlepeer-review

    98 Citations (Scopus)

    Abstract

    Results of theoretical calculations are reported, examining the effect of a coherent twin boundary on the electrical properties of LiCoO2. This study suggests that internal interfaces in LiCoO2 strongly affect the battery voltage, battery capacity, and power density of this material, which is of particular concern if it is used in all-solid-state Li-ion batteries.

    Original languageEnglish
    Pages (from-to)618-622
    Number of pages5
    JournalAdvanced Materials
    Volume25
    Issue number4
    DOIs
    Publication statusPublished - 2013 Jan 25

    Keywords

    • first-principles calculations
    • lithium cobaltite
    • lithium-ion batteries
    • scanning transmission electron microscopy
    • twin boundaries

    ASJC Scopus subject areas

    • Materials Science(all)
    • Mechanics of Materials
    • Mechanical Engineering

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