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Title: Mechanical properties of pristine and nanoporous graphene
Authors: Agius Anastasi, Anthea
Ritos, Konstantinos
Cassar, Glenn
Borg, Matthew K.
Keywords: Graphene
Molecular dynamics
Fracture mechanics
Issue Date: 2016
Publisher: Taylor and Francis Ltd.
Citation: Agius Anastasi, A., Ritos, K., Cassar, G., & Borg, M. K. (2016). Mechanical properties of pristine and nanoporous graphene. Molecular Simulation, 42(18), 1502-1511.
Abstract: We present molecular dynamics simulations of monolayer graphene under uniaxial tensile loading. The Morse, bending angle, torsion and Lennard-Jones potential functions are adopted within the mdFOAM library in the OpenFOAM software, to describe the molecular interactions in graphene. A well-validated graphene model using these set of potentials is not yet available. In this work, we investigate the accuracy of the mechanical properties of graphene when derived using these simpler potentials, compared to the more commonly used complex potentials such as the Tersoff-Brenner and AIREBO potentials. The computational speed up of our approach, which scales O(1.5N), where N is the number of carbon atoms, enabled us to vary a larger number of system parameters, including graphene sheet orientation, size, temperature and concentration of nanopores. The resultant effect on the elastic modulus, fracture stress and fracture strain is investigated. Our simulations show that graphene is anisotropic, and its mechanical properties are dependant on the sheet size. An increase in system temperature results in a significant reduction in the fracture stress and strain. Simulations of nanoporous graphene were created by distributing vacancy defects, both randomly and uniformly, across the lattice. We find that the fracture stress decreases substantially with increasing defect density. The elastic modulus was found to be constant up to around 5% vacancy defects, and decreases for higher defect densities.
Description: Matthew Borg and Konstantinos Ritos wish to acknowledge the financial support provided in the UK by EPSRC, Programme [grant number EP/I011927/1]. Anthea Agius Anastasi wishes to acknowledge the financial support provided by ENDEAVOUR Scholarships Scheme. Our calculations were performed on the high performance computer ARCHIE-WeSt at the University of Strathclyde, funded by EPSRC [grant number EP/K000586/1] and [grant number EP/K000195/1]. Supporting data are available open access at:
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