Continuum-Based Shape Sensitivity Analysis for 2D Coupled Atomistic/Continuum Simulations Using Bridging Scale Decomposition

In this paper, we propose the first attempt to perform shape sensitivity analysis for two-dimensional coupled atomistic and continuum problems using bridging scale decomposition. Based on a continuum variational formulation of the bridging scale, the sensitivity expressions are derived in a continuum setting using both direct differentiation method and adjoint variable method. To overcome the issue of discontinuity in shape design due to the discrete nature of the molecular dynamics (MD) simulation, we define design velocity fields in a way that the shape of the MD region does not change. Another major challenge is that the discrete finite element (FE) mass matrix in bridging scale is not continuous with respect to shape design variables. To address this issue, we assume an evenly distributed mass density when evaluating the material derivative of the FE mass matrix. In order to support accuracy verification of sensitivity results using overall finite difference method, we use regular-shaped finite elements and only allow shape change in one direction in our example problems, so that design perturbations can be made to the discrete FE mass matrix. However, the sensitivity formulation is sufficiently general to support irregular-shaped finite elements and arbitrary design velocity fields. The sensitivity analysis results, verified using overall finite difference method, reveal the impact of macroscopic shape design changes on microscopic atomistic responses.