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Issue 38, 2012
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Mechanical properties of graphyne monolayers: a first-principles study

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We investigated the mechanical properties of graphyne monolayers using first-principles calculations based on the Density Functional Theory. Graphyne has a relatively low in-plane Young's modulus (162 N m−1) and a large Poisson ratio (0.429) compared to graphene. It can sustain large nonlinear elastic deformations up to an ultimate strain of 0.2 followed by strain softening until failure. The single bond is more vulnerable to rupture than the triple bond and aromatic bond, although it has a shorter bond length (0.19 Å shorter) than the aromatic bond. A rigorous continuum description of the elastic response is formulated by expanding the elastic strain energy density in a Taylor series in strain truncated after the fifth-order term. We obtained a total of fourteen nonzero independent elastic constants which are components of tensors up to the tenth order. Pressure effects on the second-order elastic constants, in-plane Young's modulus, and Poisson ratio are predicted. This study implies that graphyne-based surface acoustic wave sensors and waveguides may be synthesized by introducing precisely controlled local strains on graphyne monolayers.

Graphical abstract: Mechanical properties of graphyne monolayers: a first-principles study

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Publication details

The article was received on 13 Jul 2012, accepted on 08 Aug 2012 and first published on 10 Aug 2012

Article type: Paper
DOI: 10.1039/C2CP42387A
Phys. Chem. Chem. Phys., 2012,14, 13385-13391

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    Mechanical properties of graphyne monolayers: a first-principles study

    Q. Peng, W. Ji and S. De, Phys. Chem. Chem. Phys., 2012, 14, 13385
    DOI: 10.1039/C2CP42387A

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