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

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Molecular dynamics simulation is performed on the buckling behavior of single and multi-walled carbon nanotubes under axial compression. Brenners second generation empirical potential is used to describe the many-body short range interatomic interactions for single-walled 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 Pcr reaches its maximum value. The buckling load Pcr 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 Pcr 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.

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Journal: TechConnect Briefs
Volume: 3, Technical Proceedings of the 2004 NSTI Nanotechnology Conference and Trade Show, Volume 3
Published: March 7, 2004
Pages: 248 - 251
Industry sector: Advanced Materials & Manufacturing
Topics: Carbon Nano Structures & Devices
ISBN: 0-9728422-9-2