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/cm3 are investigated by using quantum molecular dynamics (QMD) simulations combined with the Kubo-Greenwood formulation. The dc conduct...

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Bibliographic Details
Published in:Physics of plasmas 2015-09, Vol.22 (9), p.92705
Main Authors: Li, Chuan-Ying, Wang, Cong, Wu, Ze-Qing, Li, Zi, Li, Da-Fang, Zhang, Ping
Format: Article
Language:English
Subjects:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY
ADIABATIC PROCESSES
BERYLLIUM
Computer simulation
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
ELECTRICAL PROPERTIES
Electrical resistivity
EV RANGE
First principles
Ionization
IRREVERSIBLE PROCESSES
Molecular dynamics
MOLECULAR DYNAMICS METHOD
OPACITY
Optical properties
Plasma physics
PLASMA SIMULATION
QUANTUM MECHANICS
SHOCK WAVES
TEMPERATURE RANGE 0065-0273 K
THERMAL CONDUCTIVITY
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Summary: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/cm3 are investigated by using quantum molecular dynamics (QMD) simulations combined with the Kubo-Greenwood formulation. The dc conductivity σdc 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 σdc by 87% at low temperatures, approaches the QMD result gradually with the temperature rising, yet still underestimates σdc 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.
ISSN:1070-664X
1089-7674
DOI:10.1063/1.4931068