On a formulation for a multiscale atomistic-continuum homogenization method

The homogenization method is used as a framework for developing a multiscale system of equations involving atoms at zero temperature at the small scale and continuum mechanics at the very large scale. The Tersoff–Brenner Type II potential Physical Review Letters 61(25) (1988) 2879; Physical Review B 42 (15) (1990) 9458] is employed to model the atomic interactions while hyperelasticity governs the continuum. A quasistatic assumption is used together with the Cauchy–Born approximation to enforce the gross deformation of the continuum on the positions of the atoms. The two-scale homogenization method establishes coupled self-consistent variational equations in which the information at the atomistic scale, formulated in terms of the Lagrangian stiffness tensor, concurrently feeds the material information to the continuum equations. Analytical results for a one dimensional molecular wire and numerical experiments for a two dimensional graphene sheet demonstrate the method and its applicability.