Direct verification of mixing rules in the hot and dense regime.
We perform orbital-free molecular dynamics simulations in the hot and dense regime for two mixtures: equimolar helium-iron and asymmetric deuterium-copper plasmas. For thermodynamic properties, we test two isobaric-isothermal mixing rules whose definitions involve either the equality of total pressures or the equality of the so-defined excess pressures of the components; the pressure and internal energy obtained by direct simulations are in very good agreement with those given by the mixing rule involving the equality of excess pressures. The viscosity of the deuterium-copper mixture is also extracted from a direct simulation and compared to the result given by a mixing rule applied to the viscosities of the pure elements. Finally, for structural properties, the effective charges given by the isobaric-isothermal mixing rule for the average atom model, used in the binary ionic mixture model, yield partial pair distribution functions in good agreement with those obtained by a direct simulation.
Lambert
F
F
Commissariat à l'Energie Atomique, Centre DAM Ile-de-France, Bruyères-le-Châtel, 91297 Arpajon Cedex, France.
Clérouin
J
J
Danel
J-F
JF
Kazandjian
L
L
Zérah
G
G