TY - JOUR

T1 - Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF3

AU - Galashev, Alexander

N1 - This work is executed in the frame of the scientific theme of Institute of High-Temperature Electrochemistry UB RAS, number FUME-2022-0005, registration number 122020100205-5. The author expresses gratitude to K.P. Katin and M.M. Maslov for help in designing interaction potentials. These calculations were performed on a hybrid cluster type computer “URAN” at the N.N. Krasovskii Institute of Mathematics and Mechanics of the Ural Branch of the Russian Academy of Sciences with a peak performance of 216 Tflop/s and 1864 CPU.

PY - 2023

Y1 - 2023

N2 - In this work, we study the diffusion characteristics and structure of the molten salt FLiNaK with dissolved CeF3 in the operating temperature range of the molten-salt reactor. The temperature dependence of the self-diffusion coefficients of the ions that make up the salt mixture is represented with good accuracy as a linear dependence, except for the case of self-diffusion of Ce ions. As a rule, Li and F ions are more mobile than Na and K ions and significantly more so than slow Ce ions. The coordination numbers and their increase upon dissolution of CeF3 in FLiNaK were determined based on the calculation of partial radial distribution functions. The detailed structure of the melt is studied based on the construction of Voronoi polyhedra. The obtained topological characteristics indicate a predominantly tetrahedral type of distribution of Ce ions over the bulk of the system. Rotational symmetry of the 5th order prevails in the structure of the Li and F subsystems, and symmetries of the 3rd and 4th orders prevail in the Na and K subsystems, respectively. The simulation results can be used to search for actinide, which can be replaced by cerium in real experiments. © 2023 by the author.

AB - In this work, we study the diffusion characteristics and structure of the molten salt FLiNaK with dissolved CeF3 in the operating temperature range of the molten-salt reactor. The temperature dependence of the self-diffusion coefficients of the ions that make up the salt mixture is represented with good accuracy as a linear dependence, except for the case of self-diffusion of Ce ions. As a rule, Li and F ions are more mobile than Na and K ions and significantly more so than slow Ce ions. The coordination numbers and their increase upon dissolution of CeF3 in FLiNaK were determined based on the calculation of partial radial distribution functions. The detailed structure of the melt is studied based on the construction of Voronoi polyhedra. The obtained topological characteristics indicate a predominantly tetrahedral type of distribution of Ce ions over the bulk of the system. Rotational symmetry of the 5th order prevails in the structure of the Li and F subsystems, and symmetries of the 3rd and 4th orders prevail in the Na and K subsystems, respectively. The simulation results can be used to search for actinide, which can be replaced by cerium in real experiments. © 2023 by the author.

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U2 - 10.3390/app13021085

DO - 10.3390/app13021085

M3 - Article

VL - 13

JO - Applied Sciences

JF - Applied Sciences

SN - 2076-3417

IS - 2

M1 - 1085

ER -