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Title: Variational-average-atom-in-quantum-plasmas (VAAQP) code and virial theorem: Equation-of-state and shock-Hugoniot calculations for warm dense Al, Fe, Cu, and Pb

Abstract

The numerical code VAAQP (variational average atom in quantum plasmas), which is based on a fully variational model of equilibrium dense plasmas, is applied to equation-of-state calculations for aluminum, iron, copper, and lead in the warm-dense-matter regime. VAAQP does not impose the neutrality of the Wigner-Seitz ion sphere; it provides the average-atom structure and the mean ionization self-consistently from the solution of the variational equations. The formula used for the electronic pressure is simple and does not require any numerical differentiation. In this paper, the virial theorem is derived in both nonrelativistic and relativistic versions of the model. This theorem allows one to express the electron pressure as a combination of the electron kinetic and interaction energies. It is shown that the model fulfills automatically the virial theorem in the case of local-density approximations to the exchange-correlation free-energy. Applications of the model to the equation-of-state and Hugoniot shock adiabat of aluminum, iron, copper, and lead in the warm-dense-matter regime are presented. Comparisons with other approaches, including the inferno model, and with available experimental data are given. This work allows one to understand the thermodynamic consistency issues in the existing average-atom models. Starting from the case of aluminum, a comparative studymore » of the thermodynamic consistency of the models is proposed. A preliminary study of the validity domain of the inferno model is also included.« less

Authors:
 [1];  [2]
  1. CEA, DAM, DIF, F-91297 Arpajon (France)
  2. CEA, IRAMIS, Service des Photons Atomes et Molecules, F-91191 Gif-sur-Yvette (France)
Publication Date:
OSTI Identifier:
21560032
Resource Type:
Journal Article
Journal Name:
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print)
Additional Journal Information:
Journal Volume: 83; Journal Issue: 2; Other Information: DOI: 10.1103/PhysRevE.83.026403; (c) 2011 American Institute of Physics; Journal ID: ISSN 1539-3755
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; ALUMINIUM; APPROXIMATIONS; ATOMS; COPPER; ELECTRONS; EQUATIONS OF STATE; EXPERIMENTAL DATA; FREE ENERGY; IONIZATION; IRON; LEAD; MATHEMATICAL SOLUTIONS; PLASMA DENSITY; QUANTUM PLASMA; RELATIVISTIC RANGE; V CODES; VARIATIONAL METHODS; VIRIAL THEOREM; WIGNER-SEITZ METHOD; CALCULATION METHODS; COMPUTER CODES; DATA; ELEMENTARY PARTICLES; ELEMENTS; ENERGY; ENERGY RANGE; EQUATIONS; FERMIONS; INFORMATION; LEPTONS; METALS; NUMERICAL DATA; PHYSICAL PROPERTIES; PLASMA; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENTS

Citation Formats

Piron, R, and Blenski, T. Variational-average-atom-in-quantum-plasmas (VAAQP) code and virial theorem: Equation-of-state and shock-Hugoniot calculations for warm dense Al, Fe, Cu, and Pb. United States: N. p., 2011. Web. doi:10.1103/PHYSREVE.83.026403.
Piron, R, & Blenski, T. Variational-average-atom-in-quantum-plasmas (VAAQP) code and virial theorem: Equation-of-state and shock-Hugoniot calculations for warm dense Al, Fe, Cu, and Pb. United States. doi:10.1103/PHYSREVE.83.026403.
Piron, R, and Blenski, T. Tue . "Variational-average-atom-in-quantum-plasmas (VAAQP) code and virial theorem: Equation-of-state and shock-Hugoniot calculations for warm dense Al, Fe, Cu, and Pb". United States. doi:10.1103/PHYSREVE.83.026403.
@article{osti_21560032,
title = {Variational-average-atom-in-quantum-plasmas (VAAQP) code and virial theorem: Equation-of-state and shock-Hugoniot calculations for warm dense Al, Fe, Cu, and Pb},
author = {Piron, R and Blenski, T},
abstractNote = {The numerical code VAAQP (variational average atom in quantum plasmas), which is based on a fully variational model of equilibrium dense plasmas, is applied to equation-of-state calculations for aluminum, iron, copper, and lead in the warm-dense-matter regime. VAAQP does not impose the neutrality of the Wigner-Seitz ion sphere; it provides the average-atom structure and the mean ionization self-consistently from the solution of the variational equations. The formula used for the electronic pressure is simple and does not require any numerical differentiation. In this paper, the virial theorem is derived in both nonrelativistic and relativistic versions of the model. This theorem allows one to express the electron pressure as a combination of the electron kinetic and interaction energies. It is shown that the model fulfills automatically the virial theorem in the case of local-density approximations to the exchange-correlation free-energy. Applications of the model to the equation-of-state and Hugoniot shock adiabat of aluminum, iron, copper, and lead in the warm-dense-matter regime are presented. Comparisons with other approaches, including the inferno model, and with available experimental data are given. This work allows one to understand the thermodynamic consistency issues in the existing average-atom models. Starting from the case of aluminum, a comparative study of the thermodynamic consistency of the models is proposed. A preliminary study of the validity domain of the inferno model is also included.},
doi = {10.1103/PHYSREVE.83.026403},
journal = {Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print)},
issn = {1539-3755},
number = 2,
volume = 83,
place = {United States},
year = {2011},
month = {2}
}