Analysis of blended atomistic/continuum hybrid methods (Q315710)

The paper presents a comprehensive error analysis of both energy-based and force-based atomistic-to-continuum (a/c) couplings of blending type, which forms the theoretical background for the optimized formulations. The paper considers the energy-based (B-QCE) and force-based (B-QCF) quasi-continuum schemes, respectively. There are three key difficulties in extending the 1D analysis to 2D and 3D: energy-norm consistency, stability, and mesh coarsening. Due to existence of a gap between the theoretical understanding of a/c schemes in 1D and in many dimensions, the paper establishes rigorously the consistency and stability of the B-QCE and B-QCF methods in a practical setting incorporating defects and mesh coarsening. The only conceptual assumption made in the analysis is the existence of a stable atomistic equilibrium containing a defect. In the case of non-uniform meshes, sharp consistency error estimates are established and a new technique based on a three-scale expansion is developed to prove stability of the B-QCE and B-QCF schemes. First, an atomistic model for a defect (for a point defect or screw dislocation) in a homogeneous crystalline environment is reviewed, which formulates the ``exact problem'', approximated using a/c blending schemes. Given the existence of a strongly stable equilibrium, its regularity is estimated away from the defect core. The approximation of the atomistic model using a hybrid a/c description is attained in three steps: (i) the infinite domain is replaced by the finite computational domain, (ii) in those parts of the domain, where the Cauchy-Born approximation has sufficient accuracy, the atomistic model is replaced by the Cauchy-Born model, (iii) strains are restricted to a coarse-grained finite element space. The coupling between the atomistic and continuum models is achieved using a blending formulation. As a result, the first error analysis of a/c coupling schemes is ``complete'' in the sense that it covers general interatomic potentials, accommodates atomistic solutions containing defects and requires no assumption on the atomistic solution beyond its stability. Then, the main steps and ideas, employed in the proof of the main results, are presented and key intermediate results are stated. The adopted analytical framework is similar to that of finite element methods for regular nonlinear PDE, employing quasi-best approximation consistency and stability. To prove consistency, ``weak forms'' of the atomistic are applied as and the B-QC formulations that are local in the test function gradient. The first Piola-Kirchoff stresses are derived for the models and their discrepancy is estimated in terms of the local regularity of the underlying strains. This analysis is based on the atomistic stress function closely related to Hardy stress. The obtained B-QCF stability result is similar to the B-QCE stability result. Then the proofs of interpolation and approximation results are presented. Finally, the consistency and stability proofs are discussed.