Unraveling local structure of molten salt KF-KCl-KI via molecular dynamics simulation

Chemical Physics, 2022, V. 555, 111455

A.Y. Galashev, K.A. Ivanichkina

Abstract — The detailed structure and kinetic properties of the KF-KCl-KI salt melts were studied in the work. This ternary system is widely used to produce high-purity silicon by electrodeposition. The melt was at the temperature of 1000 K, the values of the diffusion coefficients of ions were predominantly arranged in a sequence determined by the ratio of inverse atomic masses. The radial distribution function and structural factor for melt ions were obtained. The structure of each subsystem of like ions is characterized by the prevalence of rotational symmetry of the 5th order. In the case of the I- ion subsystem, asymmetry appears in the distributions of Voronoi polyhedra both in topological and metric features. The angular distributions determined by the method of statistical geometry for ions of all types have a specific dome-like shape and indicate that the arrangement of three ions on the same line is an extremely rare event.

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