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

Abstract

The structural, mechanical and thermodynamics properties of cubic zirconium oxide (cZrO 2 ) were investigated in this study using ab initio or first-principles calculations. Density functional theory was used to optimize the crystal structure of cZrO 2 and thereafter, simulations were conducted to predict the lattice parameters and elastic constants. The Zr-O bond distance was calculated as 2.1763 &#197 with unit cell density of 6.4179 g/cm 3 . The data obtained were used to determine Young’s modulus, bulk modulus, Poisson’s ratio and hardness of cZrO 2 as 545.12 GPa, 136.464 GPa, 0.1898 and 12.663(Hv) respectively. The result indicates that cZrO 2 is mechanically stable with thermodynamics properties of a refractory material having potential for structural and catalytic applications in various forms as a nanomaterial.