On the use of cellular automata algorithm for the atomic-based simulation of carbon nanotubes

A new method is developed for the simulation of carbon nanotubes (CNTs) based on the molecular mechanics (MM) and cellular automata (CA) algorithms. The proposed atomic-based CA algorithm (ACAA) is as accurate as the MM method, but much faster for the simulation of CNTs. In the ACAA model, a CNT is treated as a discrete system in which the interaction between atoms is described by using Tersoff-Brenner's many-body potential, but the solution framework is based on the conventional continuum mechanics. The buckling and post-buckling behaviours of defective CNTs are studied by using the ACAA. The numerical results show that the buckling occurs at the vacancy defect site. This phenomenon indicates that vacancy defects lead to a geometrical imperfection of CNTs. The study demonstrates that vacancy defects can significantly reduce the buckling load of CNTs. © 2008 The Royal Society.