High-coincidence twin boundary in lithium battery material LiCoO 2

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

    Research output: Contribution to journalArticlepeer-review

    13 Citations (Scopus)


    High-coincidence twin boundary observed by scanning transmission electron microscopy in a thin film of LiCoO 2 and characterized using atomistic simulation techniques is reported. The boundary can be described in coincidence site lattice theory as a near-Σ2 (11̄104̄)/(44̄01̄) θ =180° twist boundary. Using a two-body potential model the grain boundary excess energy was calculated to be very low (0.09 Jm -2), indicating high stability. Together with the surface energy of a (11̄04̄) terminated crystal, this gives a work of cohesion of 1.75 Jm -2, also consistent with a strongly bound interface. Although the layered structure is not drastically perturbed within the vicinity of the symmetrical grain boundary, small changes in the d-spacing within 4 to 5 planes (~0.6 nm) of the interface are associated with large changes in the Li ion migration energies.

    Original languageEnglish
    Pages (from-to)165-168
    Number of pages4
    JournalNanoscience and Nanotechnology Letters
    Issue number2
    Publication statusPublished - 2012


    • Atomistic simulation
    • Lithium cobaltite
    • Lithium ion battery
    • Scanning transmission electron microscopy

    ASJC Scopus subject areas

    • Materials Science(all)


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