Heat-transport properties of molten fluorides: Determination from first-principles

The construction of an interaction potential for mixtures of LiF, NaF, KF and ZrF4 on a purely first-principles basis is described. Many-body interactions are included via a polarization term. The predictions of the heat-transfer properties of two mixtures, LiF–NaF–KF (FLiNaK) and NaF–ZrF4, are then compared with experimental values. Values for the densities, thermal expansions, heat capacities and viscosities are compiled into figures of merits in order to compare the suitability of those molten salts to serve as primary or secondary coolants in a nuclear reactor.