Hyperelastic axial buckling of single wall carbon nanotubes

This paper proposes a hyperelastic finite element-based lattice approach for the description of buckling behaviour in single wall carbon nanotubes (SWCNTs). A one-term incompressible Ogden-type hyperelastic model is adopted to describe the equivalent mechanical response of C-C bonds in SWCNTs under axial compression. The material constants of the model are chosen by matching the linearised response with the elastic constants adopted in the AMBER force field and by establishing equivalence between the Ogden strain energy and the variation of the interatomic strain energy obtained from molecular mechanics simulations. Numerical experiments are carried out and the results are compared to atomistic simulations, demonstrating the predictive capabilities of the present model in capturing initial buckling strain, deformation mechanisms and post-buckling behaviour under very large compressive deformations. (C) 2011 Elsevier B.V. All rights reserved.