The need for providing clean energy through molten salt reactors is attractive because of their modularity, safe design principles and compatibility with sustainable fuel cycles. Raman spectra of molten salts are of crucial importance to understanding salt behavior, and thus for reactor applications, as they can provide information about the local structure of these compounds. Due to the low quantum efficiency of the Raman phenomenon, which is a photon-in-photon-out process, the interpretation of the spectra is sometimes difficult to impossible. Thus, predicted Raman spectra from first-principles calculations can be a valuable complimentary tool. In this study, we have generated the Raman spectra of SrCl2, NaCl, LiF, and ZrF4 using density functional theory calculations. Specifically, LDA, GGA, and PBEsol functionals were used to investigate the performance of exchange—correlation functionals on vibrational and structural properties of these salts. In addition, we have examined the effect of different space groups as well as cell size on the vibrational spectra using DFT. The results are in good agreement with available experimental data and can contribute to the vibrational spectroscopy database of molten salts.

Comparing the performance of LDA, GGA, and PBEsol exchange—correlation functionals on the structural and vibrational properties of SrCl2, NaCl, LiF, and ZrF4 molten salts

ACS Fall 2021

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