The motion of Li+ in quartz and β-eucryptite (LiAlSiO4) was investigated by means of dielectric spectroscopy and simulation. The latter was performed by using a combination of energy-minimization and a mechanical approach derived from rigid unit modelling. A comparison of the simulation approaches showed that geometrical modelling of cooperative framework motions could be combined with electrostatic and Buckingham interactions to give meaningful results for the motion of interstitial ions in quartz. The experimental results could be accounted for on the basis of Li+ motion in the presence of Al substitutional defects.

Li+ Ion Motion in Quartz and β-Eucryptite Studied by Dielectric Spectroscopy and Atomistic Simulations. A.Sartbaeva, S.A.Wells, S.A.T.Redfern: Journal of Physics - Condensed Matter, 2004, 16[46], 8173-89