2023 journal article
An ab initio molecular dynamics study of varied compositions of the LiF-NaF-KF molten salt
JOURNAL OF NUCLEAR MATERIALS, 585.
author keywords: Molten salts; Thermophysical properties; AIMD; FLiNaK
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Source: Web Of Science
Added: September 5, 2023
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. This work shows the potential for compositional tailoring in the FLiNaK system to optimize thermophysical properties.