Thermodynamics and pair structures of liquid alkali and alkaline-earth metals from the perturbative hypernetted-chain equation

Abstract

We have theoretically studied liquid alkali and alkaline-earth metals by combining the second-order pseudopotential (PP) theory of ion-electron interaction and a statistical mechanical method for calculating ionic thermal motion. The latter is done by utilizing the perturbative hypernetted-chain equation recently proposed by the author. The PP is modelled through an ab initio method presented by Shaw, i.e., through the use of the optimized nonlocal model potential (OMP). Calculations are carried out with two different methods for extracting parameters in the OMP. They are due to Animalu and Heine (AH), and Ballentine and Gupta (BG). Results show that both of thermodynamic properties and pair structures are in good agreements with experimental data for alkali metals with the AH set of parameters. For alkaline-earth metals other than Ba, calculations with the BG set give the radial distributions and structure factors in good agreement with experimental data.