Thermal Transport by Electrons and Ions in Warm Dense Aluminum: A Combined Density Functional Theory and Deep Potential Study
arxiv(2020)
摘要
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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