Ab initio molecular dynamics study on microstructure and diffusion properties of CaF2-2.2NaF-AlF3 system
Can Chen, Jie Li, Ruomu Luo, Hongliang Zhang
Topics & Concepts
ChemistryCryoliteDiffusionMolecular dynamicsMolten saltMicrostructureAb initioChemical physicsSalt (chemistry)IonAb initio quantum chemistry methodsEffective diffusion coefficientPhysical chemistryThermodynamicsComputational chemistryInorganic chemistryMoleculeCrystallographyAluminiumOrganic chemistryMagnetic resonance imagingMedicinePhysicsRadiologyMolten salt chemistry and electrochemical processesInorganic Fluorides and Related CompoundsMuon and positron interactions and applications