Buckling of defective carbon nanotubes

Abstract

Presented herein is an investigation into the buckling behavior of single-walled carbon nanotubes (SWCNTs) with defects via molecular dynamics (MD) simulations. Various kinds of defects including point defects (monovacancy, bivacancies, and line) and topological defect such as Stone–Wales (SW) are considered. The MD simulations performed on the SWCNTs are based on the reactive empirical bond-order and Lennard-Jones potentials for the bonded and nonbonded interactions, respectively. Different temperatures were considered to explore the thermal effect on the buckling behaviors of defective SWCNTs. It is observed that initial defects in the SWCNTs reduce their buckling capacities. The degree of reduction depends on the type of defects, chirality, and temperature. Point defects cause a greater reduction in buckling loads than SW defect. The degradation of the buckling resistance of carbon nanotubes is greater for zigzag CNTs at lower temperatures. It is also observed that reconstruction of defective SWCNTs can be realized either in a higher thermal environment or with a larger compressive force.