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

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

研究成果査読

109 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)1095-1099
ページ数5
ジャーナルJournal of the American Ceramic Society
79
4
DOI
出版ステータスPublished - 4月 1996
外部発表はい

ASJC Scopus subject areas

  • セラミックおよび複合材料
  • 材料化学

フィンガープリント

「Molecular dynamic simulation in titanium dioxide polymorphs: Rutile, brookite, and anatase」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル