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.

First-Principles Calculations of the Structural, Mechanical and Thermodynamics Properties of Cubic Zirconia

“…The bulk crystal structure of cZrO 2 belongs to the Fm-3m space [4] [9] and is modeled in various forms as seen in Figure 1. The geometric structure has influence on the properties of the material even at nanoscale [2].…”

“…Recently, zirconium oxide in cubic polymorph has attracted interest due to its mechanical and thermal properties. These interests have resulted in the use of cZrO 2 to various applications such as catalysts, fuel cells, oxygen sensors and others [1]- [4]. Thus cZrO 2 has been synthesized at nanoscale in various forms.…”

“…For efficient and cost-effective applications of cZrO 2 , its structural and mechanical properties are required at molecular and atomic scale. But due to complexity and high cost of equipment, only limited experiments have been conducted to characterize required properties of cZrO 2 at nanoscale and/or atomic level [2] [4]. This led to computational modeling and simulation of various properties of cZrO 2 based on atomistic and continuum approaches [1] [2].…”

Modeling the Bending Behavior of Single-Walled Cubic Zirconia Nanotubes

“…The unit cell of cubic ZrO 2 was modelled using CrystalMaker, a crystal and molecular structures software. The structural parameters used were obtained from previous studies [26]. The inter and intraatomic potential of the ionic cubic ZrO 2 are estimated via the General Utility Lattice Program (GULP), which was devised to execute the computation centered on force field techniques [27].…”