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

TL;DR

This study uses orbital free ab initio molecular dynamics to investigate static and dynamic properties of liquid copper, silver, and gold near their melting points, showing good agreement with experimental data and revealing collective excitations.

Contribution

It applies orbital free ab initio molecular dynamics to liquid noble metals, providing new insights into their static and dynamic properties near melting points.

Findings

Static structure matches diffraction data

Presence of collective density excitations in l-Cu and l-Ag

Transport coefficients agree with experiments

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.