The effects of chirality and boundary conditions on the elastic properties and buckling behavior of single-walled carbon nanotubes are investigated using atomistic simulations. The influences of the tube length and diameter are also included. It is found that the elastic properties of carbon nanotubes at small deformations are insensitive to the tube chirality and boundary conditions during compression. However, for large deformations occurred upon both compression and bending, the tube buckling behavior is shown to be very sensitive to both tube chirality and boundary conditions. Therefore, while the popular continuum thin shell model can be successfully applied to describe nanotube elastic properties at small deformation such as the Young's modulus, it cannot correctly account for the buckling behavior. These results may allow better evaluation of nanotube mechanical properties via appropriate atomistic simulations. © 2007 Elsevier Ltd. All rights reserved.
Bibliographical noteThis work is supported in part by NSF CMS-0407743, NSF CMS-0643726, and in part by Columbia University Academic Quality Fund. We thank the anonymous reviewers whose suggestions have significantly improved the paper.
- Carbon nanotubes
- Mechanical properties
- Molecular simulation