Nonlinear Finite Element Analysis of γ-Graphyne Structures under Shearing.

Sotirios G Siampanis,Georgios I Giannopoulos,Antonios Hatziefremidis,Stelios K Georgantzinos,Nikos D Lagaros

doi:10.3390/molecules27051729

Abstract

In this study, a nonlinear, spring-based finite element approach is employed in order to predict the nonlinear mechanical response of graphyne structures under shear loading. Based on Morse potential functions, suitable nonlinear spring finite elements are formulated simulating the interatomic interactions of different graphyne types. Specifically, the four well-known types of γ-graphyne, i.e., graphyne-1 also known as graphyne, graphyne-2 also known as graphdiyne, graphyne-3, and graphyne-4 rectangular sheets are numerically investigated applying appropriate boundary conditions representing shear load. The obtained finite element analysis results are employed to calculate the in-plane shear stress–strain behaviour, as well as the corresponding mechanical properties as shear modulus and shear strength. Comparisons of the present graphyne shearing response predictions with other corresponding estimations are performed to validate the present research results.

Highlights

In a more recent typical theoretical effort using semi-empirical quantum mechanical methods and ab initio calculations, Belenkov et al [11] found the geometrically optimised structures of graphyne base layers composed of carbon atoms in the hybridised sp and sp2 states
The experimental studies related to graphyne structures available in the literature seem to be limited
A number of 2D finite element models were established for the graphyne, graphdiyne, graphyne-3, and graphyne-4 case

Summary

Introduction

There has been a request to advance the related research area by finding new graphene-like materials and structures at the nanoscale, with similar, if not better, than graphene physical properties and structural characteristics [1–6]. In a more recent typical theoretical effort using semi-empirical quantum mechanical methods and ab initio calculations, Belenkov et al [11] found the geometrically optimised structures of graphyne base layers composed of carbon atoms in the hybridised sp and sp states. They illustrated the stable molecular structure of seven basic modifications of graphyne—namely, α-, β1-, β2-, β3-, γ1-, γ2-, and γ3-graphyne. Ivanovskii [12] thoroughly investigated various types of graphyne and graphdiynes providing basic structural and mechanical properties, determined by experiments or evaluated by ab initio theoretical techniques. Chen et al [14] presented recent advances in graphdiyne concerning its synthesis, functionalisation, and electronic applications

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