Temperature dependent elastic constants and ultimate strength of graphene and graphyne

Abstract

Based on the first principles calculation combined with quasi-harmonic approximation, in this work we focus on the analysis of temperature dependent lattice geometries, thermal expansion coefficients, elastic constants and ultimate strength of graphene and graphyne. For the linear thermal expansion coefficient, both graphene and graphyne show a negative region in the low temperature regime. This coefficient increases up to be positive at high temperatures. Graphene has superior mechanical properties, with Young modulus E11=371.0 N/m, E22=378.2 N/m and ultimate tensile strength of 119.2 GPa at room temperature. Based on our analysis, it is found that graphene's mechanical properties have strong resistance against temperature increase up to 1200 K. Graphyne also shows good mechanical properties, with Young modulus E11=224.7 N/m, E22=223.9 N/m and ultimate tensile strength of 81.2 GPa at room temperature, but graphyne's mechanical properties have a weaker resistance with respect to the increase of temperature than that of graphene.

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Cited by in corpus (13)

• Temperature dependent elastic constants and ultimate strength of graphene and graphyne
• Elastic constants of graphene: Comparison of empirical potentials and DFT calculations
• Anisotropic Elastic Modulus, High Poisson's ratio and Negative Thermal Expansion of Graphynes and Graphdiynes
• Quantum effects in graphene monolayers: Path-integral simulations
• Reliable machine learning potentials based on artificial neural network for graphene
• Thermal properties of graphene from path-integral simulations
• Thermodynamic properties of graphene bilayers
• Rigid Unit Modes in $sp$-$s{p}^2$ Hybridized Carbon Systems: Origin of Negative Thermal Expansion
• A novel super-elastic carbon nanofiber with cup-stacked carbon nanocones and a screw dislocation
• Effective acetylene length dependence of the elastic properties of different kinds of graphynes
• Path-integral simulation of graphene monolayers under tensile stress
• Graphene thermal break-down induced by anharmonic bending mode
• Consistent evaluation of continuum scale properties of Graphene