Mechanics of SWCNT Aggregates Studied by Incremental Constrained Minimization

Abstract

The stress-strain behavior of short single-walled carbon nanotube (SWCNT) aggregates is investigated by a novel incremental constrained minimization approach. An AIREBO potential is used to model the interactions within and between CNTs. The idea is to homogenously disperse SWCNTs in the computational cell at random positions and orientations following spherical uniform distributions, and incrementally deform the cell although restraining the movement of atoms at the ends of nanotubes. The stress-strain response of the system is obtained in each loading direction, and it is shown to converge to an isotropic behavior (a similar response in all directions) as the number of CNTs in the system increases. It is also shown that the Young’s modulus of the system increases linearly with the CNT aggregates density. Finally, the method is shown to agree well with results obtained from molecular dynamics simulations running at near zero degrees kelvin, however they are obtained at only a fraction of the CPU time.