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

109 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 - Apr 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry


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