Thermodynamic, transport, and optical properties of dense silver plasma calculated using the GreeKuP code

Knyazev, D. V.; Levashov, P. R.

doi:10.1002/ctpp.201800084

Cited by 12 publications

(4 citation statements)

References 43 publications

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“…At the third stage, transport and optical properties are calculated. The real part of the dynamic complex electrical conductivity σ(ω) is reconstructed using the Kubo-Greenwood formula implemented in the GreeKuP code [30], while the imaginary part can be restored using the Kramers-Kronig transform (both methods are described in detail below in this section). At known σ(ω) = σ 1 (ω) + iσ 2 (ω) we can obtain optical properties depending on the radiation frequency ω:…”

Section: Problem Formulationmentioning

confidence: 99%

“…On the other hand, ab initio calculations, which are based on quantum molecular dynamics (QMD), finite-temperature density functional theory (DFT), and the Kubo-Greenwood formula, allow us to obtain transport and optical properties from first principles in the wide range of temperatures [24][25][26][27][28][29][30][31][32][33][34][35]. In such calculations, liquid metal is treated as a strongly coupled degenerate plasma.…”

Section: Introductionmentioning

confidence: 99%

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Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting

2022

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The dynamic electrical conductivity of dense Zr plasma near melting is calculated using ab initio molecular dynamics and the Kubo–Greenwood formula. The antisymmetrization of the electronic wave function is considered with the determinant of one-electron wave functions; exchange and correlation effects are treated via an exchange–correlation functional. Optical properties are restored using the Kramers–Kronig transformation. The influence of computational parameters and inner shell electrons on the results is thoroughly investigated. We demonstrate the convergence of our computations and analyze comparison with experimental data.

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Section: Problem Formulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting

2022

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“…The parallel GreeKuP code [60] written by the authors is applied to determine the conductivity of Zr. This code uses the matrix elements Ψ i |∇ α |Ψ j from DFT calculation, to calculate the real part σ 1 (ω) of the complex dynamic electrical conductivity σ(ω) = σ 1 (ω) + iσ 2 (ω) according to the Kubo-Greenwood (KG) formula [60][61][62][63]:…”

Section: Transport Propertiesmentioning

confidence: 99%

Ab initio inspection of thermophysical experiments for zirconium near melting

Paramonov¹,

Minakov²,

Fokin³

et al. 2021

Preprint

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We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid zirconium in the vicinity of melting. An overview of available experimental data is also presented. We focus on the analysis of thermal expansion, molar enthalpy, resistivity and normal spectral emissivity of solid and liquid Zr. Possible reasons of discrepancies between the firstprinciple simulations and experiments are discussed. Our calculations reveal a significant volume change on melting in agreement with electrostatic levitation experiments. Meanwhile, we confirm a low value of enthalpy of fusion obtained in some pulse-heating experiments. Electrical resistivity of solid and liquid Zr is systematically underestimated in our simulations, however the slope of resistivity temperature dependencies agrees with experiment. Our calculations predict almost constant normal spectral emissivity in liquid Zr.

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“…Together with new experimental results, they have allowed to describe reliably the considered properties for many substances for a wide range of temperatures and densities. [ 2–4 ] V. E. Fortov was one of the prominent researchers in the area of strongly coupled plasmas. There are at least two monographs, written by him and his colleagues, which are devoted to the thermophysical properties of various substances in this state.…”

Section: Introductionmentioning

confidence: 99%

Calculations of the thermophysical properties of low‐temperature Pb plasma at low densities

Apfelbaum

2021

Contributions to Plasma Physics

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The pressure, internal energy, and electronic transport coefficients of low-temperature Pb plasma were calculated at the temperatures 10-100 kK by means of an earlier developed model (E. M. Apfelbaum, Contrib. Plasma Phys. 2019, 59, e201800148). The plasma composition and thermodynamics were obtained using a chemical approach. The electronic transport coefficients were calculated within the relaxation time approximation with the new accurate momentum transfer cross-section electron-atom. The results of the present calculations have been compared with the new measurement data, obtained at relatively low densities, reaching 0.125 of the value in solid state, which corresponds to the area, where the model can be applied correctly. The good agreement between the calculations and measurements was obtained for both the pressure and the electrical conductivity.

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Thermodynamic, transport, and optical properties of dense silver plasma calculated using the GreeKuP code

Cited by 12 publications

References 43 publications

Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting

Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting

Ab initio inspection of thermophysical experiments for zirconium near melting

Calculations of the thermophysical properties of low‐temperature Pb plasma at low densities

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