Computer simulation was used to study the structure of lithium aluminosilicate glasses and the diffusion of lithium ions. Five kinds of lithium aluminosilicate glasses, with various ratios of Al and Li concentrations, were simulated. The structural features of the simulated glasses were analyzed using radial distribution functions and pair distribution functions. With increasing ratio, the environments of the Li ions changed from bonding to non-bridging oxygen to bonding to the bridging oxygen associated with tetrahedral Al. The diffusion coefficients and activation energy of lithium ion diffusion in simulated lithium aluminosilicate glasses were calculated and the values were consistent with those for experimental glasses. When the ratio equalled unity, the lithium ions had their lowest activation energy for diffusion. The relationship between the activation energy for lithium diffusion, and the composition of the glass, was similar to that previously observed for sodium in sodium aluminosilicate glasses.

Molecular Dynamics Simulation of Lithium Diffusion in Li2O-Al2O3-SiO2 Glasses. Li, W., Garofalini, S.H.: Solid State Ionics, 2004, 166[3-4], 365-73