A bridging domain and strain computation method for coupled atomistic–continuum modelling of solids

We present a multiscale method that couples atomistic models with continuum mechanics. The method is based on an overlapping domain‐decomposition scheme. Constraints are imposed by a Lagrange multiplier method to enforce displacement compatibility in the overlapping subdomain in which atomistic and continuum representations overlap. An efficient version of the method is developed for cases where the continuum can be modelled as a linear elastic...