Bridging scale method and its applications

Abstract

This paper is a review of the bridging scale method, which was recently proposed to couple atomistic and continuum simulation methods. The theory will be shown in a fully generalized three-dimensional setting, including the numerical calculation of the time history kernel in multiple dimensions, such that a two-way coarse/fine coupled non-reflecting molecular dynamics boundary condition can be found. We present numerical examples in three dimensions validating the bridging scale methodology. The bridging scale method is tested on highly nonlinear dynamic fracture examples, and the ability of the numerically calculated time history kernel in eliminating high frequency wave reflection at the MD/FE interface is shown. All results are compared to benchmark full MD simulations for verification and validation.