Molecular dynamic simulation in titanium dioxide polymorphs: Rutile, brookite, and anatase

Dae Weon Kim, Naoya Enomoto, Zenbe E. Nakagawa, Katsuyuki Kawamura

    Research output: Contribution to journalArticlepeer-review

    105 Citations (Scopus)


    Molecular dynamic (MD) simulations with a quantum correction were performed on the titanium dioxide polymorphs. Interatomic potential functions of our new model are composed of Coulomb, short-range repulsion, van der Waals, and Morse interactions. The energy parameters were empirically determined to reproduce the fundamental properties of rutile crystal. The optimized crystal structure of TiO2, rutile, was in very good agreement with experimental data in the literature. For brookite and anatase, our MD simulations reproduced well the crystal structures and several physical properties, including volume thermal expansivity and bulk modulus. The present MD simulations with a new interatomic potential function and parameters successfully predicted the crystal structures of the titanium dioxide polymorphs.

    Original languageEnglish
    Pages (from-to)1095-1099
    Number of pages5
    JournalJournal of the American Ceramic Society
    Issue number4
    Publication statusPublished - Jan 1 1996

    All Science Journal Classification (ASJC) codes

    • Ceramics and Composites
    • Geology
    • Geochemistry and Petrology
    • Materials Chemistry


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