The molecular dynamics computer simulation technique was used to study the structure of lithium aluminosilicate glasses and the diffusion of Li ions. Five kinds of lithium aluminosilicate glasses with different R (ratio of the concentration of Al to Li) values were simulated. The structural features of the simulated glasses were analyzed by using radial distribution functions and pair distribution functions. With the increase of R, the environments of the Li ions alter from bonding to non-bridging O to bonding to the bridging O associated with tetrahedral Al. The diffusion coefficients and activation energy of Li ion diffusion in simulated lithium aluminosilicate glasses were calculated and the values were consistent with those in experimental glasses. When R equals 1.00, Li ions had the lowest activation energy for diffusion. The relationship between the activation energy for Li diffusion and the composition of these glasses was similar to that previously observed for Na in sodium aluminosilicate glasses.

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