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We extended and corrected Mott's two-band model for thecomposition-dependence of thermal and electrical conductivity in binary metalalloys based on high-throughput time-domain thermoreflectance (TDTR)measurements on diffusion multiples and scatterer-density calculations fromfirst principles. Examining PdAg, PtRh, AuAg, AuCu, PdCu, PdPt, and NiRh binaryalloys, we found that the nature of the two dominant scatterer-bands consideredin the Mott model changes with the alloys, and should be interpreted as acombination of the dominant element-specific s- and/or d-orbitals. Usingcalculated orbital and element-resolved density-of-states values calculatedwith density functional theory as input, we determined the correct orbital mixthat dominates electron scattering for all examined alloys and find excellentagreement between fitted models and experiments. The proposed description ofthe composition dependence of the resistivity can be readily implemented intothe CALPHAD framework.

Improved model for the thermal conductivity of binary metallic systems