Molecular dynamics simulation of heavy metal fluoride glasses: comparison of Buckingham and BHM potentials

Steven Gruenhut, Douglas R. MacFarlane

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The suitability for fluoride glasses of a Buckingham-potential-based molecular dynamics program, FUNGUS, has been investigated. In comparing the Buckingham potential against the traditional Born-Higgins-Mayer potential, it has been shown that the Buckingham potential can reproduce the radial distribution data of Ciccotti et al. and Lucas et al. with a discrepancy of less than 6%. The pressure of Lucas et al. has been reproduced close to the desired zero atmospheric pressure. The diffusion coefficients of Ciccotti et al. have been reproduced with a discrepancy of less than 33%. These discrepancies are consistent with slight differences in the application of the Ewald summation, different analysis techniques (Einstein versus integration of the velocity auto-correlation functions) as well as inherent statistical variations.

Original languageEnglish
Pages (from-to)356-362
Number of pages7
JournalJournal of Non-Crystalline Solids
Publication statusPublished - 1 Jan 1995

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