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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