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Cite this: DOI: 10.1039/c2cp42387a Mechanical properties of graphyne monolayers: a first-principles study (2012)
| Content Provider | CiteSeerX |
|---|---|
| Author | Jib, A. Wei Deb, Suvranu Peng, Qing |
| Abstract | 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 m1) 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 A ̊ 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. 1 |
| File Format | |
| Publisher Date | 2012-01-01 |
| Access Restriction | Open |
| Subject Keyword | Aromatic Bond Bond Length Pressure Effect First-principles Study Rigorous Continuum Description Ultimate Strain In-plane Young Modulus C2cp42387a Mechanical Property Taylor Series Fifth-order Term Tenth Order Large Nonlinear Elastic Deformation Graphyne-based Surface Acoustic Wave Sensor Low In-plane Young Modulus Mechanical Property First-principles Calculation Graphyne Monolayers Poisson Ratio Local Strain Triple Bond Second-order Elastic Constant Elastic Response Large Poisson Ratio Elastic Strain Energy Density Density Functional Theory Single Bond Fourteen Nonzero Independent Elastic Constant |
| Content Type | Text |
