A molecular structural mechanics model applied to the static behavior of single-walled carbon nanotubes: New general formulation

Abstract

A new general formulation for the mechanical behavior of Single-Walled Carbon Nanotubes is presented. Carbon atoms are located at the nodes of an hexagonal honeycomb lattice wrapped into a cylinder. They are linked by covalent C C bonds represented by a truss or spring element, and the three-body interaction among two neighboring covalent bonds is reproduced by a rotational spring. The main advantage of our approach is to allow general load conditions (and any chirality) with no need of specific formulation for each load case, in contrast with previous works [26], [27] and [31]. Four load configurations are adopted: tension, compression, bending and torsion of cantivelered SWCNTs. Calculations with our own codes for both AMBER and Morse potential functions have been carried out, aimed to compare their final results. Initial positions of the atoms (nodes) into nanotube cylindrical geometry has been reproduced in great detail by means of a conformal mapping from the planar graphene sheet. Therefore, the effect of initial SWCNTs curvature has been introduced explicitly through a system of initial stresses (prestressed state) which contribute to maintain their circular cross-section. Numerical results and deformed shapes for nanotubes with several diameters and chiralities under each load case are used to obtain their mechanical parameters with the only objective of checking the present formulation with previous works [28], [30], [20] and [24]. Also, the significance of the atomistic discrete simulations at the nano-scale size against other continuum models is underlined.