Atomic Simulation on Deformation of Single-Wall Carbon Nanotube Based on Tight-Binding Molecular Dynamics

Abstract

Carbon nanotubes (CNT) are attracting attention by their prominent properties in terms of mechanics, electronics, and so on, and their application as new device materials are being attempted. In this study, in order to elucidate mechanical property of CNT from atomic level, tight-binding molecular dynamics simulations on tension of straight single wall CNT (Armchair and Zigzag types) are conducted. Both types have almost the same tensile stiffness under no load. While Zigzag type fractures at the tensile strain of 0.198, the fracture strain of Armchair type is 0.316, which means Armchair type is more ductile. The difference in mechanical properties is based on the deformation mechanism of six-membered rings in the CNTs.