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

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

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Abstract

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
Volume79
Issue number4
DOIs
Publication statusPublished - Apr 1996

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ASJC Scopus subject areas

  • Ceramics and Composites
  • Materials Chemistry

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