Local Structure of the HaliteSylvine Solid Solution According
to the Computer Simulation Data

V. S. Urusov and E. V. Leonenko

Moscow State University, Moscow, 119992 Russia

e-mail: urusov@geol.msu.ru

Received June 22, 2007

Abstract—The structural, elastic, and thermodynamic properties of halite NaCl and sylvine KCl and the mis-
cibility properties of the NaCl–KCl solid solution found by computer simulation are in good agreement with
the experimental data. Analysis of the relaxation of the solid solution structure suggests that both anion and cat-
ion sublattices are distorted; however, the anion sublattice is distorted much more strongly. Calculations of the
local bond valence at all types of ions in the solid solution show opposite deviations from the balance at cations,
whereas the general balance is retained. The values of the electrostatic potential in the ion positions reflect
weakening of bonding in the solid solution with respect to its pure components. In addition, with an increase in
the average interatomic distance in the first coordination sphere around cations, the modulus of the electrostatic
potential at cations decreases.

PACS numbers: 61.50.Ah

DOI: 10.1134/S1063774508050040

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