Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory

Sjostrom, Travis; Daligault, Jérôme

doi:10.1103/physreve.92.063304

Cited by 46 publications

(45 citation statements)

References 36 publications

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“…They underestimate the DFT-MD results of [2] by ∼ 20% at 1 eV. Note that the increase in conductivity in going from 5 to 10 eV reported by Sjostrom et al [2] may be an artifact of the pseudopotential used [41]. The V P A (r) results significantly underestimate the conductivity in the low temperature regime compared to both the DFT-MD and experimental results.…”

Section: Numerical Resultsmentioning

confidence: 72%

Potential of mean force for electrical conductivity of dense plasmas

Starrett

2017

High Energy Density Physics

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The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable uncertainty as to the best way to define this interaction potential so that it correctly includes the effects of ionic structure, screening by electrons and partial ionization. Current approximations lead to significantly different results with varying levels of agreement when compared to bench-mark calculations and experiments. We present a new way to define this potential, drawing on ideas from classical fluid theory to define a potential of mean force. This new potential results in significantly improved agreement with experiments and bench mark calculations, and includes all the aforementioned physics self-consistently

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Section: Numerical Resultsmentioning

confidence: 72%

Potential of mean force for electrical conductivity of dense plasmas

Starrett

2017

High Energy Density Physics

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“…In region (c) we see the OF conductivity of Ref. [27] going to a minimum at T ∼5 eV and subsequently rise as T increases; DFT+MD+KG becomes increasingly prohibitive at these higher temperatures. The NPA calculations show a first minimum at ∼ 6 eV, followed by a maximum at 25 eV, and another minimum at ∼ 70 eV.…”

Section: B Isochoric Conductivitymentioning

confidence: 99%

“…(ii) The orbital-free simulation [27] and the DFT+MD simulations [34] are for the isochoric equilibrium (T e = T i ) σ ic of Al at ρ=2.7 g/cm 3 (region (c) in Fig. 1 (iii) The LCLS data applies to UFM-aluminum σ uf , T i = T e , with the ions 'frozen' at T i ≃ T 0 , as proposed in Ref.…”

Section: The Conductivities Of Wdm Aluminummentioning

confidence: 99%

Isochoric, isobaric, and ultrafast conductivities of aluminum, lithium, and carbon in the warm dense matter regime

et al. 2017

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We study the conductivities σ of (i) the equilibrium isochoric state (σis), (ii) the equilibrium isobaric state (σ ib ), and also the (iii) non-equilibrium ultrafast matter (UFM) state (σ uf ) with the ion temperature Ti less than the the electron temperature Te. Aluminum, lithium and carbon are considered, being increasingly complex warm dense matter (WDM) systems, with carbon having transient covalent bonds. First-principles calculations, i.e., neutral-pseudoatom (NPA) calculations and density-functional theory (DFT) with molecular-dynamics (MD) simulations, are compared where possible with experimental data to characterize σic, σ ib and σ uf . The NPA σ ib are closest to the available experimental data when compared to results from DFT+MD, where simulations of about 64-125 atoms are typically used. The published conductivities for Li are reviewed and the value at a temperature of 4.5 eV is examined using supporting X-ray Thomson scattering calculations. A physical picture of the variations of σ with temperature and density applicable to these materials is given. The insensitivity of σ to Te below 10 eV for carbon, compared to Al and Li, is clarified.

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“…The challenge for the WDM regime is apparent from long-standing discrepancies between theoretical models and measurements of the electrical conductivity [14][15][16][17][18][19][20][21][22][23][24][25]. The theoretical studies are complex and include screened Coulomb forces that dominate interactions between ions while electrons are partially to fully degenerate.…”

mentioning

confidence: 99%

“…The theoretical studies are complex and include screened Coulomb forces that dominate interactions between ions while electrons are partially to fully degenerate. In particular, the electron-electron interactions result in nonlocal Pauli repulsions that can be included in analytical models [26,27] and simulations [25,[28][29][30] externally.…”

mentioning

confidence: 99%