Tensile failure prediction of single wall carbon nanotube

Abstract

Carbon nanotubes (CNT) possess remarkable mechanical, thermal and electrical properties, which combined with their low density and high aspect ratio, make them a very attractive candidate as reinforcing materials for the development of an entirely new class of composites. However, to determine CNTs mechanical properties in a direct experimental way is a challenging and not economical task, because of the technical difficulties and the costs involved in the manipulation of nanoscale objects. Moreover, there is still a lack of the fundamental knowledge regarding the strength and failure behaviour of carbon nanotubes. Due to nanoscale, most of the continuum based classical fracture mechanics are not really suitable to describe the failure evolution. Failure of nanotubes has been mainly investigated using molecular dynamics theory. In this paper, we present an innovative method for modelling the failure of carbon nanotubes under uniaxial tensile loading. CNT can be thought as structural systems, where the primary bond between two nearest-neighbouring atoms forms the axially loaded-bearing components member and the individual atom acts as joints of the related load-bearing members. A Finite Element Model, based on the molecular mechanics theory, is proposed in this paper in order to investigate the fracture progress in Zig-Zag and Armchair carbon nanotube with defects under uniaxial tensile stress. The novelty of the proposed approach lies in the use of nonlinear axial and torsional springs to model the local interaction and breakage of bonds of CNT atoms under axial loads. The complete load–displacement relationship of Force/Displacement curve for a (5, 5) and a (9, 0) nanotube up to the complete fracture was obtained. Further, with a continuum assumption, it was possible to define a Stress/Strain curve with ultimate strength and strain. The results show that the effect of chirality on the mechanical properties and failure mode of CNTs was quite significant and cannot be neglected. Moreover, the results are in good agreement with experimental data and classical molecular dynamics simulation validating, therefore, the proposed modelling approach.