Monte Carlo simulation of the complete set of molten alkali halides

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Published under licence by IOP Publishing Ltd
, , Citation A Baranyai et al 1986 J. Phys. C: Solid State Phys. 19 453 DOI 10.1088/0022-3719/19/4/008

0022-3719/19/4/453

Abstract

The results of Monte Carlo simulations of the complete family of molten alkali halides with a consistent set of inter-ionic potentials are reported. It is found that the structures of the melts with a common cation are isomorphous, the density scaling approximately with the sum of the ionic radii. Within groups with a common anion the local coordination varies from tetrahedral for Li+ salts to octahedral for Cs+ salts. General agreement is found with the available experimental results and with the results of other simulations using different potentials.

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10.1088/0022-3719/19/4/008