M. Dijkstra et al., A SIMPLE LATTICE MODEL FOR THE MIXING PROPERTIES OF MOLTEN K(X)(KCL)(1-X) SOLUTIONS, Journal of physics. Condensed matter, 6(11), 1994, pp. 2129-2136
A very simple lattice model is presented for mixtures of alkali metals
and alkali halides, like Kx(KCl)1-x. The valence electrons are assume
d to be excluded from the Wigner-Seitz spheres associated with the ani
ons, while they are uniformly distributed over the cation Wigner-Seitz
spheres. The calculated excess volume of mixing turns out to be posit
ive over most of the concentration range, in qualitative agreement wit
h experiment, provided the surface energy of the electrons, associated
with the boundary of the anion Wigner-Seitz spheres, is taken into ac
count. The results of this model differ considerably from earlier pred
ictions based on linear electron screening theory.