First-principles molecular dynamics study of ionic structure and transport properties of LiF-NaF-AlF3 molten salt

XJ Lv and ZX Han and JG Chen and LX Jiang and ZM Xu and QS Liu, CHEMICAL PHYSICS LETTERS, 706, 237-242 (2018).

DOI: 10.1016/j.cplett.2018.06.005

First-principles molecular dynamics simulations were used to expand our knowledge of structure and properties of LiF-NaF-AlF3 molten salt. Calculated results reveal AlF5(2) groups are the dominant species, followed by AlF6(3) groups. AlF4 , AlF5(2) and AlF6(3) groups coexist in LiF-NaF-AlF3 molten salt, while the amount of AlF4 groups in LiF-NaF-AlF3 molten salt is quite small. With the increase of LiF, the content of free fluorine ion Ff in LiF-NaF-AlF3 molten salt increases slightly. Adding more LiF can effectively break the F atom bridges and decrease the ionic structure polymerization degree of LiF- NaF-AlF3 molten salt, reducing viscosity and enhancing ionic conductivity correspondingly. (C) 2018 Elsevier B.V. All rights reserved.

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