Modeling and Simulation of Multi-walled Carbon Nanotubes using Molecular Dynamics Simulation

Molecular dynamics simulation is performed on the buckling behavior of single and multi-walled carbon nanotubes under axial compression. Brenner’s ‘second generation’ empirical potential is used to describe the many-body short range interatomic interactions for singlewalled carbon nanotubes, while the Lennard Jones 12-6 model for van der Waals potential is added for multi-walled carbon nanotubes to describe the interlayer interactions. Results indicate that there exists an optimum diameter for single-walled nanotubes at which the buckling load cr P reaches its maximum value. The buckling load cr P for single-walled nanotube increases rapidly with the increase of the diameter d up to the optimum diameter. However, any further increase in the diameter d after the optimum diameter will result in a slow decline in buckling load cr P until a steady value is reached. The buckling behavior of multi-walled nanotubes is also presented The effects of layers on the buckling load of multi-walled nanotubes are examined.