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

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 &#197 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.

Extracting the Atomic Coordinates and Connectivity of Zirconia Nanotubes from PDB Files for Modelling in ANSYS

Zirconia in the form of nanotubes has potential for application in various areas. However, information on structural and mechanical properties of zirconia nanotubes is not easily available and/ or limited in scope. This challenge requires multi-scale numerical modeling and simulation. As a way out, the structure of (10, 10) zirconia nanotube is modeled using available crystal and molecular software (Material Studio&copy and CrystalMaker&copy). The output in the form of PDB file is exported into ANSYS by using a script developed in Python. The output contains only the atomic coordinates and connectivity pattern, which make the conversion process faster and more efficient compared to manual option used when performing similar task.