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Issue 6, 2015

Edge reconstruction-mediated graphene fracture

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Creation of free edges in graphene during mechanical fracture is a process that is important from both fundamental and technological points of view. Here we derive an analytical expression for the energy of a free-standing reconstructed chiral graphene edge, with chiral angle varying from 0° to 30°, and test it by first-principles computations. We then study the thermodynamics and kinetics of fracture and show that during graphene fracture under uniaxial load it is possible to obtain fully reconstructed zigzag edges through sequential reconstructions at the crack tip. The preferable condition for this process is high temperature (T ∼ 1000 K) and low (quasi-static) mechanical load (KI ∼ 5.0 eV Å−5/2). Edge configurations of graphene nanoribbons may be tuned according to these guidelines.

Graphical abstract: Edge reconstruction-mediated graphene fracture

Article information

28 Oct 2014
05 Dec 2014
First published
08 Dec 2014

Nanoscale, 2015,7, 2716-2722
Article type
Author version available

Edge reconstruction-mediated graphene fracture

Z. Zhang, A. Kutana and B. I. Yakobson, Nanoscale, 2015, 7, 2716 DOI: 10.1039/C4NR06332E

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