Grain boundary effects on electronic transport in metals

Abstract

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.

To appear in Physica Status Solid B

References in corpus (3)

• Orientation-Dependent Transparency of Metallic Interfaces
• Calculation of Cu/Ta interface electron transmission and effect on conductivity in nanoscale interconnect technology
• Dependence of resistivity on surface profile in nanoscale metal films and wires

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• An Environment-dependent Semi-Empirical Tight Binding Model Suitable for Electron Transport in Bulk Metals, Metal Alloys, Metallic Interfaces and Metallic Nanostructures II - Effect of Confinement and Homogeneous Strain on Cu Conductance
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• Understanding grain boundary electrical resistivity in Cu: the effect of boundary structure
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• Highly parallelizable electronic transport calculations in periodic Rhodium and Copper nanostructures