The diffusion of Li and Al in the Li-rich and Al-rich phase regions of the ß-phase was studied by using the semi-empirical molecular orbital method. A cluster approach was used to simulate the bulk. The barrier heights for diffusion were determined with and without relaxation of the adjacent part of the lattice. It was shown that the diffusion of a Li atom was very likely in both the Li-poor and Li-rich phase regions.

SINDO1 Study of Diffusion in ß-LiAl. G.Geudtner, A.M.Koster, K.Jug: Berichte der Bunsengesellschaft für Physikalische Chemie, 1998, 102[6], 833-6