Structural and mass transport properties of liquid ytterbium in the temperature range 1123 K–1473 K

Abstract

We have studied structural and atomic transport properties for liquid f-shell ytterbium in a temperature range 1123–1473 K. Pair interactions among atoms are derived using a local pseudopotential. The potential parameters are fitted to the phonon dispersion curve at room temperature. The local pseudopotential used in the present study is computationally more efficient with only three parameters, and it is found to be transferable to the liquid phase without changing the parameters. Since computed various properties agree with reported theoretical and experimental findings; the adopted fitting scheme is justified. As a significant outcome of the study, we find that (i) the melting in Yb is governed by the Lindemann’s law, (ii) the mass transport mechanism obeys the Arrhenius law, (iii) the role of three particle correlation function for deriving the velocity autocorrelation function is little, (iv) the mean-square atomic displacement is more sensitive to the choice of interaction potential than the other bulk properties, and (v) the liquid Yb does not show liquid-liquid phase transition within the studied temperature range. Further, due to a good description of the structural and mass transport properties, we propose that Yb remains divalent at reduced density.