Simulation of grain boundary effects on electronic transport in metals, and detailed causes of scattering

We present first-principles simulations of single grain boundary reflectivity of electrons in noble metals, Cu and Ag. We examine twin and non-twin grain boundaries using non-equilibrium Green's function and first principles methods. We also investigate the determinant of reflectivity in grain boundaries by modeling atomic vacancies, disorder and orientation and find that both the change in grain orientation and disorder in the boundary itself contribute significantly to reflectivity. We find that grain boundary reflectivity may vary widely depending on the grain boundary structure, consistent with published experimental results. Family we examine the reflectively from multiple grain boundaries and find that grain boundary reflectivity may depend on neighboring grain boundaries. This study raises some potential limitations in the independent grain boundary assumptions of the Mayadas-Shatzkes (MS) model.