COMPUTATIONAL INVESTIGATIONS OF THE LIQUID LITHIUM (LICL-KCL EUTECTICMELT) INTERFACE/

The nature of the interface between liquid lithium and LiCl-KCl eutect ic melt has been studied by means of molecular modelling techniques. A 3-D model of liquid lithium has been built using a pair correlation f unction derived from neutron scattering literature data and showed tha t no cluster could be found in the obtained structure. This allowed us to consider only monoatomic lithium for investigating interfacial com pounds. Using previously published results on LiCl-KCl structure, we h ave demonstrated that the subhalide Li2Cl is the species most likely t o be formed at the interface. Geometrical optimization studies relativ e to the adsorption of melt complex species on a lithium layer were pe rformed. The main results are (i) the confirmation that Li2Cl is forme d at the metal/melt interface and (ii) the absence of reactivity of th e potassium cation. (C) 1998 Elsevier Science B.V.