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Title: Very-high-temperature molecular dynamics

Abstract

It is shown that a modified scheme of density functional theory, using the Thomas-Fermi kinetic energy functional for the electrons, is well suited to perform very-high-temperature molecular dynamics simulations on high-Z elements. As an example, iron on the principal Hugoniot is simulated up to 5 keV and 5 times the normal density, giving an equation of state in agreement with current models. Ionic structure is obtained and is given to an excellent level of precision by the structure of the one-component plasma computed for a coupling parameter corresponding to Thomas-Fermi ionization.

Authors:
; ;  [1]
  1. Departement de Physique Theorique et Appliquee, CEA/DAM Ile-de-France, BP12, 91680 Bruyeres-le-Chatel Cedex (France)
Publication Date:
OSTI Identifier:
21069759
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics; Journal Volume: 73; Journal Issue: 1; Other Information: DOI: 10.1103/PhysRevE.73.016403; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CHARGED-PARTICLE TRANSPORT; COUPLING; DENSITY FUNCTIONAL METHOD; ELECTRON TEMPERATURE; ELECTRONS; EQUATIONS OF STATE; ION TEMPERATURE; IONIZATION; IRON; KEV RANGE; KINETIC ENERGY; MOLECULAR DYNAMICS METHOD; PLASMA; PLASMA SIMULATION; THOMAS-FERMI MODEL

Citation Formats

Lambert, Flavien, Clerouin, Jean, and Zerah, Gilles. Very-high-temperature molecular dynamics. United States: N. p., 2006. Web. doi:10.1103/PHYSREVE.73.016403.
Lambert, Flavien, Clerouin, Jean, & Zerah, Gilles. Very-high-temperature molecular dynamics. United States. doi:10.1103/PHYSREVE.73.016403.
Lambert, Flavien, Clerouin, Jean, and Zerah, Gilles. Sun . "Very-high-temperature molecular dynamics". United States. doi:10.1103/PHYSREVE.73.016403.
@article{osti_21069759,
title = {Very-high-temperature molecular dynamics},
author = {Lambert, Flavien and Clerouin, Jean and Zerah, Gilles},
abstractNote = {It is shown that a modified scheme of density functional theory, using the Thomas-Fermi kinetic energy functional for the electrons, is well suited to perform very-high-temperature molecular dynamics simulations on high-Z elements. As an example, iron on the principal Hugoniot is simulated up to 5 keV and 5 times the normal density, giving an equation of state in agreement with current models. Ionic structure is obtained and is given to an excellent level of precision by the structure of the one-component plasma computed for a coupling parameter corresponding to Thomas-Fermi ionization.},
doi = {10.1103/PHYSREVE.73.016403},
journal = {Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics},
number = 1,
volume = 73,
place = {United States},
year = {Sun Jan 15 00:00:00 EST 2006},
month = {Sun Jan 15 00:00:00 EST 2006}
}