K. Fukuda et al., MOLECULAR-DYNAMICS STUDY OF THE TIO2 (RUTILE) AND TIO2-ZRO2 SYSTEMS, Acta crystallographica. Section B, Structural science, 49, 1993, pp. 781-783
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 repu
lsive terms between atoms, and an additional Morse potential term for
both titanium-oxygen and oxygen-oxygen interactions. The MD simulation
s have succeeded in reproducing the structural and physical properties
of TiO2, including the crystal structure and the thermal expansivitie
s. The MD method was further proved successful by its ability to repro
duce the observed crystal structure of the TiO2-ZrO2 system.