Lithium diffusion in γ-LiAlO2, a molecular dynamics simulation

A set of molecular dynamics simulations in the microcanonical ensemble has been performed in order to study the diffusion of lithium in γ-LiAlO2, since this material is considered as candidate material for tritium breeder for fusion reactors. In this system tritium release and diffusion depends on the diffusion of lithium. Radial distribution functions, diffusion coefficient and activation energy for the process were determined from our calculations. (orig.)