• Matter and Radiation at Extremes
  • Vol. 6, Issue 2, 026902 (2021)
Qianrui Liu1, Junyi Li2, and Mohan Chen1、a)
Author Affiliations
  • 1CAPT, HEDPS, College of Engineering, Peking University, Beijing 100871, People’s Republic of China
  • 2School of Computer Science and Technology, Harbin Institute of Technology (Shenzhen), Shenzhen, Guangdong 518055, People’s Republic of China
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    DOI: 10.1063/5.0030123 Cite this Article
    Qianrui Liu, Junyi Li, Mohan Chen. Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study[J]. Matter and Radiation at Extremes, 2021, 6(2): 026902 Copy Citation Text show less

    Abstract

    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/cm3 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.
    Etot=iEi,(1)

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    κe=1e2TL22L122L11,(2)

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    Lmn=limω0Lmn(ω).(3)

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    Lmn(ω)=(1)m+n2πe223me2ωΩ×ijαkW(k)ϵik+ϵjk2μm+n2|Ψik|α|Ψjk|2×[f(ϵik)f(ϵjk)]δ(ϵjkϵikω),(4)

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    κe(ω)=1e2TL22(ω)L122(ω)L11(ω).(5)

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    δ(E)=limΔE012πΔEeE2/2ΔE2.(6)

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    κI=13ΩkBT20+Jq(t)Jq(0)dt,(7)

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    Jq=i=1Nεivi12i=1NjiN(viFij)rij.(8)

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    κI=0+CJ(t)dt,(9)

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    CJ(t)=13ΩkBT2Jq(t)Jq(0).(10)

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    g(E)=1Npi>j,kW(k)δ(ϵikϵjkE),(11)

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    Qianrui Liu, Junyi Li, Mohan Chen. Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study[J]. Matter and Radiation at Extremes, 2021, 6(2): 026902
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