An ab initio molecular dynamics study of varied compositions of the $\text{LiF-NaF-KF}$ molten salt

Heyl, Veronica; Beeler, Benjamin

doi:10.1016/j.jnucmat.2023.154641

An ab initio molecular dynamics study of varied compositions of the $$\text{LiF-NaF-KF}$$ molten salt

Journal Article · Sat Jul 22 00:00:00 EDT 2023 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2023.154641· OSTI ID:2346054

Heyl, Veronica ^[1]; ^[2]

North Carolina State University, Raleigh, NC (United States)
North Carolina State University, Raleigh, NC (United States); Idaho National Laboratory (INL), Idaho Falls, ID (United States)

With increasing interest in molten salt reactors, there becomes a demand for investigations into thermophysical properties of salt systems. The LiF-NaF-KF (FLiNaK) salt system is a primary candidate for use in these reactors. However, the thermophysical properties of compositions outside the eutectic composition are still largely unknown. In this article, properties of ten unique compositions, including four ternary compositions, are investigated using ab initio molecular dynamics simulations across five temperatures between 900 K and 1300 K. The properties of interest are the density, thermal expansion, bulk modulus, compressibility, heat capacity, and enthalpy of mixing. In general, the results were found to be in good agreement with other literature and experimental results. The density and heat capacity had a tendency to be slightly underpredicted. No conclusions could be drawn about the bulk modulus and compressibility in terms of compositional dependence. The thermal expansion had a negative trend with respect to the LiF concentration and no trends were observed for the NaF or KF concentration. The enthalpy of mixing shows minima for the ternary compositions, with the near-equiatomic composition exhibiting the lowest values. Here this work shows the potential for compositional tailoring in the FLiNaK system to optimize thermophysical properties.

View Accepted Manuscript (DOE)

Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: North Carolina State College of Engineering; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 2346054

Report Number(s):: INL/JOU--23-74909-Revision-0

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: - Vol. 585; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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An ab initio molecular dynamics study of varied compositions of the $$\text{LiF-NaF-KF}$$ molten salt

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