Theoretical Investigation of the Intrinsic Mechanical Properties of Single- and Double-Layer Graphene
| Autor: | Balázs Hajgató, Paul Geerlings, Yves Dauphin, Hans Miltner, Jean-Marie Blairon, Songül Güryel, Gregory Van Lier, Frank De Proft |
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| Přispěvatelé: | General and Organic Chemistry, General Chemistry, Chemistry |
| Rok vydání: | 2012 |
| Předmět: |
Materials science
Condensed matter physics Graphene graphene Isotropy Physics::Optics Bending Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention Transverse plane General Energy Flexural strength Computational chemistry law Ultimate tensile strength Physics::Atomic and Molecular Clusters Periodic boundary conditions Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | Vrije Universiteit Brussel |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | In this study, the Young’s and flexural moduli of single- and double-layer graphene have been theoretically investigated using periodic boundary condition (PBC) density functional theory (DFT) with the PBE, HSE06H, and M06L functionals in conjunction with the 6-31G* and the 3-21G basis sets. The unit-cell size and shape dependence as well as the directional dependencies of the mechanical properties have also been investigated. Additionally, the calculated stretching and flexural strain–stress curves are reported. Finally, finite-element simulations have been performed so as to find a homogeneous equivalent isotropic transverse material for single-layer graphene, in order to reproduce mechanical behavior in both tensile and bending sollicitations. |
| Databáze: | OpenAIRE |
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