Fracture resistance of zigzag single walled carbon nanotubes

TL;DR

This study investigates the fracture resistance of zigzag single-walled carbon nanotubes with preexisting defects using atomistic simulations and fracture mechanics, revealing temperature and crack length dependencies similar to macroscale materials.

Contribution

It introduces a method to compute fracture resistance of SWNTs considering atomistic effects and crack length dependence, which was not previously detailed.

Findings

Fracture resistance increases with crack length at small lengths.

Higher temperatures significantly reduce fracture resistance.

Fracture toughness values are comparable to graphite and silicon.

Abstract

Brittle fracture is one of the important failure modes of Single-Walled Carbon Nanotube (SWNT) due to mechanical loading. In this paper, the fracture resistance of zigzag SWNTs with preexisting defects is calculated using fracture mechanics concepts based on atomistic simulations. The problem of unstable crack growth at finite temperature, presumably caused by lattice trapping effect, is circumvented by computing the strain energy release rate through a series of displacement-controlled tensile loading of SWNTs (applied through moving the outermost layer of atoms at one end at constant strain rate of 9.4x10-4/ps) with pre-existing crack-like defects of various lengths. The strain energy release rate, G, is computed for (17,0), (28,0) and (35,0) SWNTs (each with aspect ratio 4) with pre-existing cracks up to 29.5{\AA} long. The fracture resistance, Gc, is determined as a function of crack length for each tube at three different temperatures (1K, 300K and 500K). A significant dependence of Gc on crack length is observed reminiscent of the rising R curve behavior of metals at the macroscale: for the zigzag nanotubes Gc increases with crack length at small length, and tends to reach a constant value if the tube diameter is large enough. We suspect that the lattice trapping effect plays the role of crack tip plasticity at the atomic scale. For example, at 300 Kelvin, Gc for the (35,0) tube with aspect ratio 4 converges to 6 Joule/m2 as the crack length exceeds 20 Angstrom. This value is comparable with the fracture toughness of graphite and Silicon. The fracture resistance of the tubes is found to decrease significantly as the temperature increases. To study the length effects, the computations are repeated for zigzag nanotubes with the same three chiralities but with aspect ratio 8 at 1K.