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An atomic-based cellular automata algorithm (ACAA) is presented to study the buckling of carbon nanotubes (CNTs). Our ACAA simulation for the energy curve and critical strain for (8, 0) SWNT agree well with the existing molecular dynamic (MD) simulations, which verifies the application of the ACAA to study the mechanical properties of CNTs. The numerical examples shows that the proposed ACAA algorithm is as accurate as MD simulations but much faster as it is an order-N algorithm, and thus can simulate large scale problems that would take unbearable amount of time with MD simulations.

algorithm,modeling