Analysis reveals phase transition behaviors and properties of alkali chloride melts, indicating computational frameworks are reliable.
Key Points
Phase transition characteristics of alkali metal chlorides were investigated using deep potential molecular dynamics methods.
Melting points were determined through superheating and supercooling hysteresis, revealing insights into the solid–liquid phase transformation.
The study quantitatively analyzed behaviors like self-diffusion coefficient and coordination number, supporting findings on ion coordination during phase transitions.
The results establish a computational framework that could be crucial for the high-precision prediction of thermal properties in molten salts.