Abstract
Single wall carbon nanotubes with small diameters (<5.0 Å)subjected to bending deformation are simulated by orthogonaltight-binding molecular dynamics approach. Based on the calculations ofC–C bond stretching and breaking in the bending nanotubes, weelucidate the atomistic failure mechanisms of nanotube with smalldiameters. In the folding zone of bending nanotube, a large elongationof C–C bonds occurs, accounting for the superelastic behaviour. TheC–C bonds parallel to the axis direction of nanotube are brokenfirstly due to the sustained longitudinal stretching strain, givingrising to forming one-notch or two-notch bond-breaking mode dependingon nanotube chiralities. The direct bond-breaking mechanism isresponsible for the brittle fracture behaviour of nanotubes with smalldiameters.
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