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.
Highlights
IntroductionZirconia (ZrO2) is considered to be among the most important ceramic materials owing to its exceptional mechanical properties together with its stability at high temperatures [1]
Zirconia (ZrO2) is considered to be among the most important ceramic materials owing to its exceptional mechanical properties together with its stability at high temperatures [1].It is used as a refractory in insulation, for metal coating, as abrasives, enamels, and glazes, and as support material for catalysts [2], and due to its ion conductivity it is used in oxygen pumps for partial regulation [3], gas sensors [4], and high temperature fuel cells [5]
The geometrical parameters of ZrO2 nanotube (ZNT) in relation to diameter and length depend on chirality, with chiral type having the highest size followed by the zigzag and armchair
Summary
Zirconia (ZrO2) is considered to be among the most important ceramic materials owing to its exceptional mechanical properties together with its stability at high temperatures [1]. It is used as a refractory in insulation, for metal coating, as abrasives, enamels, and glazes, and as support material for catalysts [2], and due to its ion conductivity it is used in oxygen pumps for partial regulation [3], gas sensors [4], and high temperature fuel cells [5]. Significant consideration has been given to ZrO2 nanotube (ZNT) due to its existing and potential applications, such as components of oxygen sensors, host matrix for optical functional materials, and electrolytes in solid-oxide fuel cells [11]
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