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

The structural, mechanical and thermodynamics properties of cubic zirconium oxide (cZrO
2
) wereinvestigated in this study using
ab initio
or first-principles calculations. Density functional theorywas used to optimize the crystal structure of cZrO
2
and thereafter, simulations were conducted topredict the lattice parameters and elastic constants. The Zr-O bond distance was calculated as2.1763 Å with unit cell density of 6.4179 g/cm
3
. The data obtained were used to determine Young’smodulus, bulk modulus, Poisson’s ratio and hardness of cZrO
2
as 545.12 GPa, 136.464 GPa, 0.1898and 12.663(H
v
) respectively. The result indicates that cZrO
2
is mechanically stable with thermo-dynamics properties of a refractory material having potential for structural and catalytic applica-tions in various forms as a nanomaterial.