Invariant-theoretic approach to nonlinear hyperelastic constitutive modeling of graphene (1407.1893v1)

Abstract: We develop a hyperelastic constitutive model for graphene --- describing in-plane deformations involving both large isotropic and deviatoric strains --- based on the invariant-theoretic approach to representation of anisotropic functions. The strain energy density function $\psi$ is expressed in terms of special scalar-valued functions of the 2D logarithmic strain tensor $ \mathbf E^{(0)}$ --- called the symmetry-invariants --- that remain invariant w.r.t. the material symmetry group of graphene, $\mathcal G = \mathcal C_{6v}$. Our constitutive model conforms to a larger set of \textit{ab initio} energies/stresses while introducing fewer elastic constants than previously-proposed models. In particular, when the strain energy is expressed in terms of symmetry invariants, the material symmetry group is intrinsically incorporated within the constitutive response functions; consequently, the elastic constants (of all orders) in the formulation are \textit{a priori} independent: i.e., no two or more elastic constants are related by symmetry. This offers substantial simplification in terms of formulation as it eliminates the need for identifying the independent elastic constants, a task which can become particularly cumbersome as higher-order terms in the strain energy density function are incorporated. We validate our constitutive model by computing (1) the stress and (2) the elastic stability limit for a set of homogeneous finite deformations --- comprising uniaxial stretch/stress along the armchair, and the zigzag directions; and equi-biaxial tension. The stress values predicted by the model are in good agreement with the directly-calculated \textit{ab initio} values. The elastic stability limits predicted by acoustic tensor analysis compare well with the predictions from phonon calculations carried out independently using linear response density functional perturbation theory.