Thermal conductivity of α-U with point defects

We develop a theoretical model for thermal conductivity of alpha-U that combines density functional theory calculations and the coupled electron-phonon Boltzmann transport equation. The model incorporates both electron and phonon contributions to thermal conductivity and achieves good agreement with experimental data over a wide temperature range. The dominant scattering mechanism governing thermal transport in alpha-U at different temperatures is examined. By including phonon-defect and electron-defect scatterings in the model, we study the effect of point defects including U-vacancy, U-interstitial, and Zr-substitution on the thermal conductivity of alpha-U. The degradation of anisotropic thermal conductivity due to point defects as a function of defect concentration, defect type, and temperature is reported. This model provides insights into the impact of defects on both phonon and electron thermal transport. It will promote the fundamental understanding of thermal transport in alpha-U and provide a ground for investigation of coupled electron-phonon transport in metallic materials.

Automated summary

A theoretical model for the thermal conductivity of alpha-U was developed, combining density functional theory calculations and the electron-phonon Boltzmann transport equation. The model incorporates both electron and phonon contributions to thermal conductivity and shows good agreement with experimental data. It examines the dominant scattering mechanism governing thermal transport in alpha-U at different temperatures and studies the impact of point defects on the thermal conductivity.