Fracture analysis of carbon nanotubes in the context of an atomic-based cellular automata algorithm

► Atomic-based cellular automata algorithm (ACAA) is developed for the failure mechanism of CNTs. ► The ACAA model can overcome the vital drawback which leads to a non-positive definite. ► The ACAA algorithm is as accurate as molecular dynamic (MD) method. ► The simulation by using ACAA algorithm is much faster than MD simulation.