Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study

We propose an efficient scheme that combines density functional theory (DFT) with deep potentials (DPs), to systematically study convergence issues in the computation of the electronic thermal conductivity of warm dense aluminum (2.7 g/cm(3) and temperatures ranging from 0.5 eV to 5.0 eV) with respect to the number of k-points, the number of atoms, the broadening parameter, the exchange-correlation functionals, and the pseudopotentials. Furthermore, we obtain the ionic thermal conductivity using the Green-Kubo method in conjunction with DP molecular dynamics simulations, and we study size effects on the ionic thermal conductivity. This work demonstrates that the proposed method is efficient in evaluating both electronic and ionic thermal conductivities of materials. (C) 2021 Author(s).

Automated summary

This study proposes an efficient scheme that combines DFT with DPs to systematically study the electronic thermal conductivity of warm dense aluminum, while also evaluating the ionic thermal conductivity of materials. By using the Green-Kubo method in conjunction with DP molecular dynamics simulations, size effects on ionic thermal conductivity were successfully investigated.