Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 33, Issue 49, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/1361-648X/ac26fa
Keywords
melt; molecular dynamics; structure; Voronoi polyhedron
Categories
Funding
- [075-03-2020-582/1]
- [0836-2020-0037]
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This study presents a detailed investigation of the structure of molten electrolyte salts used in the electrodeposition of high-purity silicon through molecular dynamics modeling and statistical geometry analysis. The results provide fundamental insights into the composition and behavior of the electrolyte during the production of solar silicon.
The composition of the electrolyte is critical in the electrodeposition of high-purity silicon. In this work, molecular dynamics modeling of the preparation of liquid salt melt KF-KCl-KI and a detailed study of its structure based on the method of statistical geometry have been performed. Partial radial distribution functions reflect the size of the ions under consideration and the averaged structure of the generated ionic subsystems. Halogen subsystems have domed angular distributions of nearest geometric neighbors, a wide range of face types of combined polyhedra, and fifth order rotational symmetry. The shape of the distribution of distances to the nearest neighbors of a given type depends on the amount of these ions in the melt. Small-scale thermal fluctuations in the halogen subsystems are predominantly represented by small triangular faces in combined polyhedra. The electrodeposition of silicon was carried out in a homogeneous salt melt, in which each halogen ion had from one to three close contacts with halogen ions of any other type. The simulations performed provide a fundamental understanding of the structure of the electrolyte molten salts used to produce solar silicon.
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