MOLECULAR-DYNAMICS STUDY OF THE TIO2 (RUTILE) AND TIO2-ZRO2 SYSTEMS

The molecular dynamics (MD) method is applied to the simulation of the structural and physical properties of the TiO2 (rutile) and TiO2-ZrO2 systems. The interatomic potential model consists of Coulomb and repulsive terms between atoms, and an additional Morse potential term for both titanium-oxygen and oxygen-oxygen interactions. The MD simulations have succeeded in reproducing the structural and physical properties of TiO2, including the crystal structure and the thermal expansivities. The MD method was further proved successful by its ability to reproduce the observed crystal structure of the TiO2-ZrO2 system.