Abstract
Molecular dynamics (MD) simulations have been performed for molten cryolite (Na3AlF6), employing Born-Mayer-type pair potential functions. The structure of the simulated liquid is characterized by the partial pair radial distribution functions and also by the distribution of Voronoi and direct polyhedra. The results obtained are compared with those obtained from the Monte Carlo (MC) calculations of Qiu and Xie and with 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 simulated melt structures do not confirm Gilbert's dissociation scheme for the hexafluoroaluminate anion.
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