Concurrent AtC coupling based on a blend of the continuum stress and the atomistic force

Abstract

A concurrent atomistic to continuum (AtC) coupling method is presented in this paper. The problem domain is decomposed into an atomistic sub-domain where fine scale features need to be resolved, a continuum sub-domain which can adequately describe the macroscale deformation and an overlap interphase sub-domain that has a blended description of the two. The problem is formulated in terms of equilibrium equations with a blending between the continuum stress and the atomistic force in the interphase. Coupling between the continuum and the atomistics is established by imposing constraints between the continuum solution and the atomistic solution over the interphase sub-domain in a weak sense. Specifically, in the examples considered here, the atomistic domain is modeled by the aluminum embedded atom method (EAM) inter-atomic potential developed by Ercolessi and Adams [F. Ercolessi, J.B. Adams, Interatomic potentials from first-principles calculations: the force-matching method, Europhys. Lett. 26 (1994) 583] and the continuum domain is a linear elastic model consistent with the EAM potential. The formulation is subjected to patch tests to demonstrate its ability to represent the constant strain modes and the rigid body modes. Numerical examples are illustrated with comparisons to reference atomistic solution.

Full Document