Very-high-temperature molecular dynamics

Journal Article · Sun Jan 15 00:00:00 EST 2006 · Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

DOI:https://doi.org/10.1103/PHYSREVE.73.016403· OSTI ID:21069759

Lambert, Flavien; Clerouin, Jean; Zerah, Gilles ^[1]

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1. Departement de Physique Theorique et Appliquee, CEA/DAM Ile-de-France, BP12, 91680 Bruyeres-le-Chatel Cedex (France)

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.

• OSTI ID: 21069759
• Journal Information: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Vol. 73, Issue 1; Other Information: DOI: 10.1103/PhysRevE.73.016403; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-651X
• Country of Publication: United States
• Language: English

Related Subjects

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