THE STRUCTURE OF MD SIMULATED CRYOLITE MELT

Molecular dynamics (MD) simulations have been performed for molten cry olite (Na3AlF6), employing Born-Mayer-type pair potential functions. T he structure of the simulated liquid is characterized by the partial p air radial distribution functions and also by the distribution of Voro noi and direct polyhedra. The results obtained are compared with those obtained from the Monte Carlo (MC) calculations of Qiu and Xie and wi th X-ray crystal data. The MD results agree well with the equilibrium crystal structure, while significant differences between the MD and MC simulations are attributed to various sources. Both the MD and MC sim ulated melt structures do not confirm Gilbert's dissociation scheme fo r the hexafluoroaluminate anion.