Simulations in the microcanonical ensemble were performed in order to study the diffusion of lithium in γ-LiAlO2. In this system, tritium release and diffusion depended upon the diffusion of lithium. Radial distribution functions, diffusion coefficient and activation energy for the process were determined from the calculations.

Lithium Diffusion in γ-LiAlO2, a Molecular Dynamics Simulation. Jacobs, J.P., Miguel, M.A.S., Alvarez, L.J., Giral, P.B.: Journal of Nuclear Materials, 1996, 232[2-3], 131-7