A molecular dynamics study on the thickness and post-critical strength of carbon nanotubes

This paper presents a molecular dynamics (MDs) study on the linear, buckling and post-buckling behaviour of carbon nanotubes (CNTs) under pure shortening and pure twisting. Its objectives are (i) to clarify the issue about the most correct thickness value to adopt in the simulation of CNTs using shell models and (ii) to evaluate their post-critical strength. Three CNTs with similar length-to-diameter ratio but different atomic structures (zig-zag, armchair and chiral) are selected for this study. Then, MD simulations are performed to investigate the pre-critical, critical buckling and post-critical behaviour of CNTs under pure shortening and pure twisting. Using available analytical formulae derived from shell models, the influence of CNT thickness on their critical strain and critical angle of twist is investigated. Some conclusions are drawn regarding (i) the most appropriate choice of the thickness value to use in shell models and (ii) the effectiveness of post-critical stiffness and strength of CNTs.