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Grain boundary effects on electronic transport in metals

We present quantum-based simulations of single grain boundary reflectivity of electrons in 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 mechanism of reflectivity in grain boundaries by modeling atomic vacancies, disorder, and orientation and find that the change in grain orientation and disorder in the boundary itself both contribute significantly to reflectivity. We find that grain boundary reflectivity may vary widely depending on the grain boundary structure consistent with experimental results. Finally, we examine the reflectivity from multiple grain boundaries and find that grain boundary reflectivity may depend on neighboring grain boundaries. This study based on detailed numerical techniques reveals some potential limitations in the independent grain boundary assumptions of the Mayadas-Shatzkes model.