8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

P1.26Fri 911:10-14:00Atomic structure and transport of liquid silver and goldMohamed Mouas, 1 Jean-Georges Gasser, 2 Slimane Hellal, 3 Ahmed Makradi, 3Salim Belouettar, 1 and Benoit Grosdidier 21 1. Centre de recherche public Henri Tudor, Avenue John F. Kennedy, 29, TechnoportL-4221, Esch-Sur-Alzette, Luxemburg2 Université Paul Verlaine - Metz (France), Metz, France3 Université de Mouloud Mammeri de Tizi-Ouzou, Tizi-Ouzou, AlgeriaMany difficulties occur to reproduce the atomic structure of liquid noble metals. They are due tothe influence of the d electrons on the electronic density of states. We studied silver and gold usingthe local Shaw optimized model potential with conjunction of molecular dynamics simulation.The noble metals present superimposed s, p and d bands. The classical formalism is developedin the frame of the nearly free electron theory. The calculations of the structure factor of liquidnoble metals with the chemical valence did not give satisfactory results. The departure from afree electron density of states is traduced by a broadening of the electronic density of states whichcan be successfully traduced by using the concept of effective valence determined independently.The number of effective conduction electrons at the Fermi energy [1, 2]. The calculated structurefactors of liquid silver and gold are compared to the experimental one’s measured by X raysor by neutron diffraction. Having proved that our choice of pseudopotential with an effectivevalence reproduces very satisfactorily the structure factors of the liquid noble metals, we usedthis formalism to calculate by molecular dynamics, for the first time to our knowledge, the selfdiffusion coefficient deduced from the spectral density and the shear viscosity deduced from thestress autocorrelation function. The structure factors obtained for noble liquid metals at differenttemperatures are in good agreement with the experimental structure factors. Our approach usingeffective valences is confirmed by the good agreement between experimental and calculatedstructure factors, self diffusion coefficients and shear viscosities.[1] J. A. Moriarty, Phys. Rev. B 26, 1754 (1982).[2] L. Dagens, J. Phys. F: Met. Phys. 7, 1167 (1977).26