Calculated Resistances of Single Grain Boundaries in Copper

The resistance of copper grain boundaries (GBs) is calculated systematically through a full atomistic quantum approach. A set of twin GBs, including the coherent twin GB, is generated by density functional theory (DFT) total energy relaxation starting from the coincidence site lattice (CSL) model. The atomic structure of the GBs is used to construct two-probe transport junctions for quantum-transport analysis by carrying out DFTwithin the Green's function formalism. The specific resistivity calculated for the coherent twin GB is found to be quantitatively consistent with the available experimental and theoretical data. The specific resistivity and reflection coefficient of other more complex GBs are predicted. The interfacial energy density and specific resistivity are both found to inversely relate with the planar density of coincidence sites. Comparison of our calculated specific resistivities and reflection coefficients with the corresponding GB-averaged experimental quantities shines light on the microstructure of the samples.