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 Å 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(H v) 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.

Estimating Young’s Modulus of Single‐Walled Zirconia Nanotubes Using Nonlinear Finite Element Modeling

“…From the curve in Figure 2, Young's modulus of the Zr-O element was computed to be 5.01 × 10 11 Pa (501 GPa), representing the slope in the linear region, and the value is similar to 491 GPa that was obtained for bulk ZrO 2 by firstprinciple calculations using CASTEP [30].…”

“…where is the lattice constant of ZrO 2 and is related to the Zr-O bond length. Using first-principles calculations, and Zr-O bond length were found out to be 5.0755 and 2.1953Å, respectively [30].…”

“…Based on available geometrical parameters for ZNT [25,30], single-walled ZNT having different dimensions was developed by means of Surface Builder in Material Studio software for armchair and zigzag types. Each of the structures was saved as PDB file and the atomic coordinates and connectivity data in the produced file for the nanotube were obtained using a coding from Python Wing IDE [31].…”

“…BEAM188 may be regarded as a 2-mode linear beam element having six degrees of freedom at all nodes. The degrees of freedom at all nodes were determined to be 0.018 nm and 0.1897, respectively, using CrystalMaker and CASTEP [30]. By differentiating the potential energy expression in (2), the effective force in the bond or element is obtained as…”

Metaloxide Nanomaterials and Nanocomposites of Ecological Purpose

“…Thus, zirconium atoms form face-centered cubic lattices with oxygen atoms occupying the position in tetrahedral interstices. Consequently, the elementary cell of cubic ZrO 2 contains one zirconium atom and two atoms of oxygen; the length of the Zr-O bond is 0.221 nm [18,19].…”