Molecular dynamics prediction of density for metastable liquid noble metals

Abstract

Abstract The thermophysical properties of metastable liquid noble metals are not readily available due to the great experimental difficulties. Here the densities of liquid Pd, Pt, Ag, and Au are predicted by molecular dynamics method. The pair distribution functions are computed to monitor the atomic structure of these noble metals, which indicate that the systems remain in liquid state in the process of simulation. The calculated densities exhibit nonlinear temperature dependences and prove to have a high accuracy. The density data are obtained in a much broader temperature range, especially in the undercooled regime. Moreover, the molar volumes and the thermal expansion coefficients are also derived from the density predictions.