Finite Element Modelling and Mechanical Characterization of Graphyne

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.