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Journal of Nanomaterials
Volume 2016 (2016), Article ID 7487049, 15 pages
http://dx.doi.org/10.1155/2016/7487049
Research Article

Finite Element Modelling and Mechanical Characterization of Graphyne

IDMEC, Department of Mechanical Engineering, Instituto Superior Técnico, Universidade de Lisboa, Avenida Rovisco Pais, 1049-001 Lisbon, Portugal

Received 18 January 2016; Revised 18 March 2016; Accepted 7 April 2016

Academic Editor: Albert Nasibulin

Copyright © 2016 Ricardo Couto and Nuno Silvestre. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Graphyne is an allotrope of carbon with excellent mechanical, electrical, and optical properties. The scientific community has been increasingly interested in its characterization and computational simulation, using molecular dynamics (MD) simulations and density functional theory (DFT). The present work presents, for the first time (to the authors’ knowledge), a finite element (FE) model to evaluate the elastic properties of graphyne. After presenting a brief literature review on the latest developments of graphyne and its mechanical characterization through computational methods, the FE model of graphyne sheet is presented in detail and the calculation of its elastic properties described. The linear elastic properties (Young’s modulus, Poisson’s ratio, bulk modulus, and shear modulus) obtained from the proposed FE models are in general agreement with those previously obtained by other authors using more complex computational models (MD and DFT). The influence of van der Waals (vdW) interatomic forces on the linear elastic properties of planar graphyne is negligible and can be disregarded if small strain hypothesis is adopted. The FE models also show that graphyne exhibits marginal orthotropic behavior, that is, “quasi-isotropic” behavior, a fact that agrees with the conclusions reported by other researchers.