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Journal Articles Physical Review E Year : 2022

Equivalence between pressure- and structure-defined ionization in hot dense carbon

Jean Clérouin
  • Function : Author
Augustin Blanchet
  • Function : Author
Christophe Blancard
  • Function : Author
Gérald Faussurier
  • Function : Author
François Soubiran
  • Function : Author

Abstract

The determination of the ionization of a system in the hot dense regime is a long standing issue. Recent studies have shown inconsistencies between standard predictions using average atom models and evaluations deduced from electronic transport properties computed with quantum molecular dynamics simulations [Bethkenhagen et al., Phys. Rev. Res. 2, 023260 (2020)], 10.1103/PhysRevResearch.2.023260. Here, we propose a definition of the ionization based on its effect on the plasma structure as given by the pair distribution function (PDF), and on the concept of effective one-component plasma (eOCP). We also introduce a definition based on the total pressure and on a modelization of the electronic pressure. We show the equivalence of these definitions on two studies of carbon along the 100 eV isotherm and the 10 g/cm3 isochor. Simulations along the 100 eV isotherm are obtained with the newly implemented EXT. First principles molecular dynamics (FPMD) method in ABINIT for densities ranging from 1 to 500 g/cm3and along the 10 g/cm3 isochor with the recently published Spectral quadrature DFT (SQDFT) simulations, between 8 and 860 eV. The resulting ionizations are compared to the predictions of the average-atom code QAAM which is based on the muffin-tin approximation. A disagreement between the eOCP and the actual PDFs (non-OCP behavior) is interpreted as the onset of bonding in the system.
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Dates and versions

insu-03857085 , version 1 (17-11-2022)

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Jean Clérouin, Augustin Blanchet, Christophe Blancard, Gérald Faussurier, François Soubiran, et al.. Equivalence between pressure- and structure-defined ionization in hot dense carbon. Physical Review E , 2022, 106, 338, p. 11-23. ⟨10.1103/PhysRevE.106.045204⟩. ⟨insu-03857085⟩
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