Li+ ion motion in quartz and β-eucryptite studied by dielectric spectroscopy and atomistic simulations

A. Sartbaeva, S.A. Wells, S.A.T. Redfern

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

Li+ motion in quartz and β-eucryptite (LiAlSiO4) is investigated by dielectric spectroscopy and classical simulations. Simulations are performed using a combination of traditional energy-minimization (using the GULP code) and a mechanical approach derived from Rigid Unit modelling, implemented in the GASP code. Comparison of the simulation approaches shows that geometrical modelling of cooperative framework motions can be combined with electrostatic and Buckingham interactions to give meaningful results for motion of interstitial ions in quartz frameworks. The experimental results can be accounted for on the basis of Li+ motion in the presence of Al substitutional defects.

Original languageEnglish
Pages (from-to)8173-8189
Number of pages17
JournalJournal of Physics-Condensed Matter
Volume16
Issue number46
DOIs
Publication statusPublished - 5 Nov 2004

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