The Universal Structure Predictor: Evolutionary Xtallography (USPEX) coupled with density-functional theory provides an efficient method to search for possible intermediate complexes in potential salt compositions for molten salt reactors. This can be particularly useful when analyzing local structure measured by vibrational or X-ray spectroscopy. The methodology was applied to analyze ZrF<sub>4</sub>-LiF and SrCl<sub>2</sub>-NaCl melts, for which x-ray diffraction and Raman spectroscopy studies have been carried out.  The agreement between the experimental measurements for these systems and their computationally-generated properties led to also performing calculations for U-Li/Na/K-Cl systems, which are potential base reactor systems. This computational approach could significantly improve the accuracy of modeling molten salt systems and understanding molten salt local-structure environments.

Multi-scale computational/experimental investigation of molten salts for reactor applications

ACS Fall 2021

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