Monte carlo simulation of the complete set of molten alkali halides

A. Baranyai, I. Ruff, R. L. Mc Greevy

Research output: Article

45 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)453-465
Number of pages13
JournalJournal of Physics C: Solid State Physics
Volume19
Issue number4
DOIs
Publication statusPublished - febr. 10 1986

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Engineering(all)
  • Physics and Astronomy(all)

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