K. Zongo

Machine-Learning Potentials for sodium-potassium chloride mixtures: Predicting thermophysical properties and phase behavior of multicomponent salts

Predicting the properties of multicomponent molten salts using density functional theory (DFT) remains challenging because the spatial and temporal scales required to evaluate transport properties and phase behavior are computationally prohibitive. In this work, we develop a moment tensor potential trained using a a DF...