The structure of molten F7LiNaK with CeF3 using neutron diffraction and EPSR
Source abstract
Abstract
The local structure of eutectic F 7 LiNaK (Li-7 enriched, 0.465 7 LiF-0.115NaF-0.42KF) which has potential cooling applications in molten salt reactors (MSR), is studied using neutron diffraction. The nearest neighbor distances and the coordination numbers of constituent ion pairs are derived from the total neutron scattering data using empirical potential structure refinement (EPSR) software. A combination of Lennard-Jones and Coulomb 12-6-1 potential (without empirical adjustments) is used that captures the local structure of F 7 LiNaK from simulated 3D atomic configurations. The effect of adding the actinide surrogate cerium on the F 7 LiNaK local structure is also studied using neutron diffraction and EPSR with the same potential model. By comparing the results with previous experimental and computational findings, the effectiveness of EPSR in analyzing complex molten salt structures is demonstrated. The use of EPSR with simple potential models to describe the physical structures of molten salts can offer a computationally efficient approach, reducing both cost and time.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Molten salt chemistry and electrochemical processes · Metallurgical Processes and Thermodynamics · Inorganic Fluorides and Related Compounds
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (65)
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