First-principles molecular dynamics simulations combined with differential scanning calorimetry experiments are employed to systematically elucidate how NdF3 concentration modulates the structural and thermodynamic properties of molten LiF-NdF3 (FLiNd) complexes─an important salt system unit for Generation IV nuclear reactor applications. Multiscale analysis unveils the concentration-dependent evolution of ionic pair or cluster architectures, electronic structures, phonon vibration modes, and thermophysical properties at operational temperatures, with particular emphasis on the ionic conduction mechanism of molten FLiNd. Preliminary observations suggest that the melting enthalpy depression may correlate with weakened cation-F interactions as NdF3 concentration increases, percolation-limited transport appears to be predominantly influenced by NdFn3-n (n = 7 or 8) polyhedra, possibly due to enhanced electronic polarization effects, and emergent Nd-Nd-Nd networks could potentially contribute to phonon mode softening and a reduction in ionic conductivity. Overall, a predictive structure-property framework where electronic structure reorganization and lattice anharmonicity collectively govern the coordination structure and macroscopic transport is tentatively established, which provides quantitative guidance for optimizing fuel salt compositions and performance in molten salt reactors.
Wang et al. (Sat,) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: