Computer Simulation of the Molten K_0.8(KCl)_0.2 System at 1073 K

Abstract

The pair potentials based on the linear screening theory were adopted to carry out molecular dynamics simulations in the molten K_0.8 (KCl)_0.2 system at 1073 K. The Ashcroft potential for the electron-cation interaction was employed. As for the electron-anion interaction, both of the Shaw and the Ashcroft potential were assumed. In both systems abrupt increases of the partial structure factors between Cl⁻ ions at low momentum transfer k were observed, which implied a local structural ordering of Cl⁻ ions. The estimated number density fluctuation of Cl⁻ ion in the real space was shown to be much larger than that of K⁺ ion. The Shaw potential for the electron-anion interaction gave silimar behavior of Cl⁻ ion in the molten K_0.8 (KCl)_0.2 system to that in the pure KCl melt rather than the Ashcroft one.