A general model for thermal and electrical conductivity of binary metallic systems

作者：Wei Changdong; Antolin Nikolas; Restrepo Oscar D; Windl Wolfgang^*; Zhao Ji Cheng^*

来源：Acta Materialia, 2017, 126: 272-279.

DOI：10.1016/j.actamat.2016.12.047

• Thermal conductivity
• Electrical conductivity
• Mott(+) two-band conductivity model
• CALPHAD
• First-principles
• Density of states

We extended and updated Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples and scatterer-density calculations from first principles. Examining Au-Cu, Au-Ag, Pd-Ag, Pd-Cu, Pd-Pt, Pt-Rh, and Ni-Rh binary alloys, we found that the nature of the two dominant scatterer-bands considered in the Mott model changes with the alloys, and should be interpreted as a combination of the dominant element-specific s- and/or d-orbitals. Using orbital and element-resolved density-of-states values calculated with density functional theory as input, we determined the correct orbital mix that dominates electron scattering for all examined alloys and found excellent agreement between fitted models and experimental results. This general model of the composition dependence of the thermal and electrical resistivity can be readily implemented into the CALPHAD framework.

• 出版日期2017-3