First-principles molecular dynamics modeling of the LiCl–KCl molten salt system

摘要: Abstract Properties of molten salts are of interest for a wide-range of applications, including nuclear waste partitioning, heat transfer fluids, and synthesis methods. While there has been extensive work showing the value of molecular modeling with interatomic potentials to predict molten salt properties there have been very limited studies of molten salts from a fully first-principles approach. In order to establish optimal approaches and their strengths and limitations in first-principles molten salt modeling, this work provides extensive first …