Condensed Matter Physics, 2012, vol. 15, No. 3, p. 33604:1-19
Orbital free ab initio molecular dynamics simulation study of some static and dynamic properties of liquid noble metals
(Department of Theoretical Physics, University of Dhaka, Dhaka-1000, Bangladesh)
(Departamento de Fí sica Teórica, Universidad de Valladolid, Valladolid, Spain)
(Departamento de Física Teórica, Universidad de Valladolid, Valladolid, Spain)
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.
liquid noble metals, orbital free density functional theory, molecular dynamics simulations, static structure, dynamic properties, transport coefficients
61.25.Mv, 64.70.Fx, 71.15.Pd