Effective acetylene length dependence of the elastic properties of different kinds of graphynes

Abstract

Graphyne is a planar network of connected carbon chains, each formed by $n$ acetylene linkages. Uncountable ways to make these connections lead to uncountable structural graphyne families (GFs). As the synthesis of graphynes with $n>1$ has been reported in literature, it is of interest to find out how their physical properties depend on $n$ for each possible GF. Although literature already present specific models to describe the dependence on $n$ of the elastic properties of specific GFs, there is not yet enough amount of data for the physical properties of different graphynes with different values of $n$. Based on fully atomistic molecular dynamics simulations, the Young's modulus, shear modulus, linear compressibility and Poisson's ratio of 10 graphyne members of 7 different GFs are calculated. A simple elastic model consisting of a serial combination of $n$ springs is proposed to describe the dependence on $n$ of the elastic properties of these 7 GFs. We show that except for the Poisson's ratio, this simple unique elastic model is able to numerically describe, with good precision, the Young's modulus, shear modulus and linear compressibility of all different graphynes, including anisotropy and negative values of linear compressibility of some GFs.

8 figures, 1 table and supplementary material included

References in corpus (3)

• Tight-binding theory of spin-orbit coupling in graphynes
• High-Chern-number bands and tunable Dirac cones in $\beta$-graphyne
• Ultrahigh carrier mobility, Dirac cone and high stretchability in pyrenyl and pyrazinoquinoxaline graphdiyne/graphyne nanosheets confirmed by first-principles

Cited by in corpus (9)

• First-Principles and Reactive Molecular Dynamics Study of the Elastic Properties of Pentahexoctite-based Nanotubes
• High performance of carbon nanotube refrigerators over a large temperature span
• A Concise Review of Recently Synthesized 2D Carbon Allotropes: Amorphous Carbon, Graphynes, Biphenylene and Fullerene Networks
• Enhanced Elastocaloric Effects in γ-graphyne
• Structure and Elastic properties of Titanium MXenes: evaluation of COMB3, REAXFF and MEAM force fields
• Density dependence of elastic properties of graphynes
• Angular Dependence of Four Mechanical Properties of Graphynes
• Length and torsion dependence of thermal conductivity in twisted graphene nanoribbons
• Cyclo-Graphyne: A Highly Porous and Semimetallic 2D Carbon Allotrope with Dirac Cones