Atomistic finite element model for axial buckling of single-walled carbon nanotubes

An atomistic finite element model is developed to study the buckling behavior of single-walled carbon nanotubes with different boundary conditions. By treating nanotubes as space-frame structures, in which the discrete nature of nanotubes is preserved, they are modeled using three-dimensional elastic beam elements for the bonds and point mass elements for the atoms. The elastic moduli of the beam elements are determined via a linkage between molecular mechanics and structural mechanics. Based on this model, the critical compressive forces of single-walled carbon nanotubes with different boundary conditions, geometries as well as chiralities are obtained and then compared. It is indicated that at low aspect ratios, the critical buckling load of nanotubes decreases considerably with increasing aspect ratios, whereas at higher aspect ratios, buckling load slightly decreases as the aspect ratio increases. It is also indicated that increasing aspect ratio at a given radius results in the convergence of buckling envelops associated with armchair and zigzag nanotubes.