Orbital-free molecular dynamics simulations of a warm dense mixture: examination of the excess-pressure matching rule.
A form of the linear mixing rule involving the equality of excess pressures is tested with various mole fractions and various types of orbital-free molecular dynamics simulations. For all the cases considered, this mixing rule yields, within statistical error, the pressure of a mixture of helium and iron obtained by a direct simulation. In an attempt to interpret the robustness of the mixing rule, we show that it can be derived from thermodynamic stability if the system is regarded as a mixture of independent effective average atoms. The success of the mixing rule applied with equations of state including various degrees of approximation leads us to suggest its use in the thermodynamic domain where quantum molecular dynamics can be implemented.
Danel
J-F
JF
Centre DAM Ile-de-France, CEA, Bruyères-le-Châtel, 91297 Arpajon Cedex, France.
Kazandjian
L
L
Zérah
G
G