Atomistic Simulations of Nanotube Fracture

T. Belytschko, S.P. Xiao, G.C. Schatz and R. Ruoff


The fracture of carbon nanotubes is studied by atomistic simulations. In these simulations, the fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The results show moderate dependence of fracture strength on chirality. The range of fracture strains compares well with experimental results, but the predicted range of fracture stresses is markedly higher than observed. As in the experiments, the fracture of carbon nanotubes is predicted to be brittle. Although atomistic models of fracture must be treated cautiously, these results suggest that these models are applicable to the fracture of nanotubes in various scenarios.

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