Thermal Transport by Electrons and Ions in Warm Dense Aluminum: A Combined Density Functional Theory and Deep Potential Study

Abstract

We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm${}^3$, temperatures ranging from 0.5 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, the ionic thermal conductivity is obtained by the Green-Kubo method in conjunction with DP molecular dynamics simulations, and we study the size effects in affecting the ionic thermal conductivity. This work demonstrates that the proposed method is efficient in evaluating both electronic and ionic thermal conductivities of materials.

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• Deep Potentials for Materials Science
• Molecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials
• Modeling the High-Pressure Solid and Liquid Phases of Tin from Deep Potentials with ab initio Accuracy
• Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter
• Electronic heat conductivity in a two-temperature state
• Transferable Interatomic Potentials for Aluminum from Ambient Conditions to Warm Dense Matter
• Plane-Wave-Based Stochastic-Deterministic Density Functional Theory for Extended Systems
• Lattice distortion tuning resistivity invar effect in high entropy alloys