The pair potentials based on the linear screening theory were adopted to carry out molecular dynamics simulations in the molten K0.8 (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 K0.8 (KCl)0.2 system to that in the pure KCl melt rather than the Ashcroft one.
The electric microfield distribution at an Ar atom dissolved in molten KCl at 1173 K is calculated based on the Morita–Iglesias formalism and the mean-spherical approximation for charged hard particles fluid. The results are compared with those of a molecular dynamics simulation which is carried out for a realistic potential system. The theory provides a good estimate of the second moment of the microfield distribution. A very good result for the distribution itself is obtained by introducing an adjustable parameter.
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