SHORT-RANGE AND INTERMEDIATE-RANGE ORDER IN MCL2 MELTS - THE IMPORTANCE OF ANIONIC POLARIZATION

The partial radial distribution functions g(alphabeta)(r) and partial structure factors S(alphabeta)(k) obtained in computer simulations of the ionic melts of stoichiometry MCl2 with a recently introduced polarizable ion model are described. The calculated quantities exhibit distinctive structural features which have been discovered experimentally and attributed to 'covalency'. These include a shift in the position of the principal peak of g++(r) relative to g--(r) with decreasing cation size and a pre-peak in S++(k).