Modelling the Interatomic Potential of Cubic Zirconia

Abstract

Molecular modelling methods were used to investigate the structural and interatomic potential of bulk cubic zirconia. To widen the scope of the expected outcome, GULP and CASTEP software were used based on the concept of minimizing the energy of the crystal structure with respect to atomic coordinates. The crystal structure of cubic zirconia was modelled and optimized; the lattice parameter of 5.10 Å obtained is similar to available calculated and experimental values. The developed interatomic potential is based on Born model for ionic solids without defects. The calculated interatomic potential of 109.67eV per atom is also within acceptable range, but variation was observed depending on the relative position of individual atoms. The modelling gave a better understanding of the bulk crystal structure of cubic zirconia due to detailed parameters that were obtained. Also, the determined parameters were used to estimate the Young’s Modulusof bulk zirconia as 397GPa.