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Title: Electrical and optical properties of warm dense beryllium along the principal Hugoniot

The electrical and optical properties of warm dense beryllium along the principal Hugoniot for temperatures from 0.95 eV to 10.65 eV and densities from 3.8 to 6.0 g/cm{sup 3} are investigated by using quantum molecular dynamics (QMD) simulations combined with the Kubo-Greenwood formulation. The dc conductivity σ{sub dc} and the ionization fraction are yielded by fitting the optical conductivity with the Drude-Smith model. The first-principles transport coefficients are compared with results of the Lee-More model and the Brysk model [Plasma Phys. 17, 473 (1975)]. Compared with the QMD result, the Lee-More model underestimates σ{sub dc} by 87% at low temperatures, approaches the QMD result gradually with the temperature rising, yet still underestimates σ{sub dc} by 49% corresponding to the temperature 10.65 eV. In the whole temperature range under investigation, the Brysk model overestimates the electronic thermal conductivity κ while the Lee-More model underestimates κ. The differences are reduced with the temperature increasing. At the temperature 10.65 eV, the Brysk κ is still around twice as large as the QMD result, and the Lee-More κ is smaller than the QMD data by about 40%. In addition, QMD Rosseland mean opacities are shown to be three orders of magnitude larger than results of the average-atom model.
Authors:
; ; ;  [1] ; ;  [1] ;  [2]
  1. Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22493743
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physics of Plasmas; Journal Volume: 22; Journal Issue: 9; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; ADIABATIC PROCESSES; BERYLLIUM; ELECTRICAL PROPERTIES; EV RANGE; IRREVERSIBLE PROCESSES; MOLECULAR DYNAMICS METHOD; OPACITY; PLASMA SIMULATION; QUANTUM MECHANICS; SHOCK WAVES; TEMPERATURE RANGE 0065-0273 K; THERMAL CONDUCTIVITY