Development of a Polarizable Interatomic Potential for Molten Lithium, Sodium, and Potassium Nitrate

A polarizable interatomic potential is developed for atomistic simulations of molten MNO₃ (M = Li, Na, K) salts. The potential is parametrized using a force matching method relying on the adjustment of parameters such that density functional theory generated forces, stress tensors, and dipole moments are reproduced. Simulations conducted using the new potential are used to estimate physical parameters of the melt, which are then compared with …