Determination of Thermal Conductivity in Metals Under High Temperature and Pressure: A First Principles Study

Metallic structures find applications across a wide range of challenging environments, including situations involving high temperatures and pressures like nuclear reactors, plasmonics, pressure calibrators, and interconnects. These metals exhibit distinct properties when subjected to extreme conditions, which might not be apparent under ambient conditions. We employ first principles calculations to investigate the interaction between electrons and phonons in these conditions for various metals: free-electron metal (Al), noble metals (Au, Ag, Cu), and a transition metal (W). This analysis reveals how these metals respond to extreme conditions and sheds light on their thermal and electrical characteristics in such environments. Our calculations encompass the thermal conductivity of these metals under extreme conditions, factoring in both electron-phonon and electron-electron interactions. Furthermore, by computing the spectrally resolved electron-phonon coupling parameter at high pressures, we calculate the contribution of different phonon modes in scattering with electrons. This research offers valuable insights into the processes of electron-phonon scattering under high temperatures and pressures, uncovering a new realm of electrical and thermal transport properties in metallic materials.