In-plane force fields and elastic properties of graphene

TL;DR

This paper derives in-plane force fields for graphene using first principles, fits them with analytical potentials, and calculates mechanical properties like elastic constants through simulations and theoretical comparisons.

Contribution

It introduces new anharmonic in-plane force fields for graphene derived from first principles and applies them to evaluate its elastic properties.

Findings

Young's modulus matches experimental data

Poisson ratio consistent with theoretical estimates

Anharmonic effects influence mechanical behavior

Abstract

Bond stretching and angle bending force fields, appropriate to describe in-plane motion of graphene sheets, are derived using first principles' methods. The obtained force fields are fitted by analytical anharmonic energy potential functions, providing efficient means of calculations in molecular mechanics simulations. Numerical results regarding the mechanical behavior of graphene monolayers under various loads, like uniaxial tension, hydrostatic tension, and shear stress, are presented, using both molecular dynamics simulations and first principles' methods. Stress-strain curves and elastic constants, such as, Young modulus, Poisson ratio, bulk modulus, and shear modulus, are calculated. Our results are compared with corresponding theoretical calculations as well as with available experimental estimates. Finally, the effect of the anharmonicity of the extracted potentials on the mechanical properties of graphene are discussed.