Buckling and axially compressive properties of perfect and defective single-walled carbon nanotubes

摘要

Molecular dynamics simulation is employed for the axial compression of both perfect and defective single-walled carbon nanotubes (SWCNTs). Morse potential, harmonic angle potential, a proper dihedral potential and the Lennard-Jones potential are used to simulate the interactions among carbon atoms. It is revealed that the buckling and axially compressive properties of SWCNTs obviously lie on the length, the chirality, the temperature and the initial structural defects of the tube. Especially at normal temperature, the Euler formula could be adopted to predict the axially criticai buckling loads of SWCNTs with large aspect ratio.