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

Abstract

The single-walled zirconia nanotube is structurally modeled and its Young’s modulus is valued by using the finite element approach. The nanotube was assumed to be a frame-like structure with bonds between atoms regarded as beam elements. The properties of the beam required for input into the finite element analysis were computed by connecting energy equivalence between molecular and continuum mechanics. Simulation was conducted by applying axial tensile strain on one end of the nanotube while the other end was fixed and the corresponding reaction force recorded to compute Young’s modulus. It was found out that Young’s modulus of zirconia nanotubes is significantly affected by some geometrical parameters such as chirality, diameter, thickness, and length. The obtained values of Young’s modulus for a certain range of diameters are in agreement with what was obtained in the few experiments that have been conducted so far. This study was conducted on the cubic phase of zirconia having armchair and zigzag configuration. The optimal diameter and thickness were obtained, which will assist in designing and fabricating bulk nanostructured components containing zirconia nanotubes for various applications