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Orbital free ab initio molecular dynamics simulation study of some static and dynamic properties of liquid noble metals

Keywords: liquid noble metals , orbital free density functional theory , molecular dynamics simulations , static structure , dynamic properties , transport coefficients

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Abstract:

Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated static structure shows good agreement with the available X-ray and neutron diffraction data. As for the dynamic properties, the calculated dynamic structure factors point to the existence of collective density excitations along with a positive dispersion for l-Cu and l-Ag. Several transport coefficients have been obtained which show a reasonable agreement with the available experimental data.

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