Molecular dynamics and 19F NMR investigation of mixed alkali fluoride glasses

A. Uhlherr, D. R. Macfarlane, T. J. Bastow

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A preliminary study of 19F NMR spin-lattice relaxation has been performed for ZrF4-BaF2-MF-M′F glasses, where M, M′ = (Li, Na, Cs). An increase in activation energy for bulk fluoride ion motion occurs on alkali mixing. This result indicates that the mixed alkali effect governs the transport properties of all species in the glass, not just the alkali ions themselves. Molecular dynamics simulations of the mixed alkali glasses have been performed, leading to a structural interpretation of the observed mixed alkali phenomenon based on the distribution of vacancies in the atomic structure of the glass.

Original languageEnglish
Pages (from-to)42-47
Number of pages6
JournalJournal of Non-Crystalline Solids
Issue number1-3
Publication statusPublished - 2 Aug 1990

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