Mechanical properties of perfect and defective zigzag single-walled carbon nanotubes under axial compression

Axial buckling behavior of perfect and defective zigzag single-walled carbon nanotubes (SWCNTs) is studied by molecular dynamics (MD) simulations. Different effects of three typical categories of defect on the axial buckling properties of SWCNTs are investigated. MD simulation results show that the buckling behavior of defective tubes is quite different from the perfect tube. The critical buckling load of zigzag SWCNTs is significantly reduced with different defect appeared in the tube wall, and the effective elastic modulus are also slightly but distinguishingly influenced by individual defect. It is revealed that an Stone-Thrower-Wales defect could induce greater decrease of the rigidity a single vacancy defect or a double vacancies one. The harmful effects of defects do not depend simply on the size of the defective area, but related strongly to the buckling modes of the defective SWCNTs which specifically differ from each other due to the different defect structures.