Molecular dynamics simulations of Li2O were performed in a microcanonical ensemble at several temperatures in order to study the lithium diffusion process, and a preliminary exploration of the diffusion of tritium was achieved. Different Li/O molar ratios were used to investigate the role of non-stoichiometry in the Li diffusion processes. A mechanism of lithium diffusion as a function of temperature was proposed, based upon the analysis of the simulations and a model was proposed in order to explain the overall behaviour of the lithium diffusion coefficient as a function of temperature.

Lithium and Tritium Diffusion in Lithium Oxide (Li2O), a Molecular Dynamics Simulation. Pfeiffer, H., Sánchez-Sánchez, J., Álvarez, L.J.: Journal of Nuclear Materials, 2000, 280[3], 295-303