Molecular dynamics simulation of the high lithium ion conductor, La0.6Li0.2TiO3

Tetsuhiro Katsumata, Yoshiyuki Inaguma, Mitsuru Itoh, Katsuyuki Kawamura

    Research output: Contribution to journalArticlepeer-review

    31 Citations (Scopus)


    Molecular dynamics (MD) simulation was carried out on the high Li ion conductor, La0.6Li0.2TiO3, using the partially ionic model (PIM). MD simulation of the Li ion conductivity with the variation of mobile ion size under high pressure revealed that this compound had the optimum lattice size for Li ion conduction and that the skeletal lattice was too small for Li+ ion to show the highest conductivity.

    Original languageEnglish
    Pages (from-to)615-621
    Number of pages7
    JournalJournal of the Ceramic Society of Japan
    Issue number7
    Publication statusPublished - 1999


    • Bond covalence
    • High Li ion conductor
    • Mokcular dynamics simulation
    • Optimum lattice size
    • Partially ionic model
    • Perovskite-type oxide

    ASJC Scopus subject areas

    • Ceramics and Composites
    • Chemistry(all)
    • Condensed Matter Physics
    • Materials Chemistry


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