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

Abstract

The structural, mechanical and thermodynamics properties of cubic zirconium oxide (cZrO2) were investigated in this study using ab initio or first-principles calculations. Density functional theory was used to optimize the crystal structure of cZrO2 and thereafter, simulations were conducted to predict the lattice parameters and elastic constants. The Zr-O bond distance was calculated as 2.1763 Å with unit cell density of 6.4179 g/cm3. The data obtained were used to determine Young’s modulus, bulk modulus, Poisson’s ratio and hardness of cZrO2 as 545.12 GPa, 136.464 GPa, 0.1898 and 12.663(Hv) respectively. The result indicates that cZrO2 is mechanically stable with thermodynamics properties of a refractory material having potential for structural and catalytic applications in various forms as a nanomaterial.