Molecular Dynamic Simulation in Titanium Dioxide Polymorphs: Rutile, Brookite, and Anatase

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 TiO 2 , 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.