Hyperelastic material modeling of graphene based on density functional calculations

Abstract

AbstractA new parameter set for the graphene material model of [1] is obtained. The material model is anisotropic hyperelastic and calibrated by a trial data set generated by density functional theory (DFT). The DFT experiments are one pure dilatation test and two uniaxial stretch tests along the armchair and zigzag directions. The strain energy is computed from ab‐initio simulations and used to calibrate the parameters of the hyperelastic model. The strain energy and stresses from the new parameter set are calculated and verified with the results of [1].