An accurate spring-mass model for predicting mechanical properties of single-walled carbon nanotubes

An accurate spring-mass model, in the context of a three-dimensional finite element formulation, is developed for estimating Young’s and shear modulus of single-walled carbon nanotubes (SWCNTs). Lumped mass elements are placed at the atom locations and appropriate spring-type elements are defined as interconnections between the atoms in order to simulate the inter-atomic interactions. Based on the variation of the Brenner potential function, a simple way of computing the force constants used in the model developed is proposed. The obtained results for Young’s and shear modulus of SWCNTs for various kinds are graphically illustrated. Further, the influences of changes in the nanotube radius on the mechanical behavior are examined. The numerical results show good agreement with other published results in the literature.

► An accurate spring-mass model is developed to predict the mechanical properties of SWCNTs. ► Force constants are calculated based on the Brenner potential function. ► Out of plane angle variation energy is incorporated into the model for SWCNTs of small diameters.