Lithium and tritium diffusion in lithium oxide (Li2O), a molecular dynamics simulation

Molecular dynamics simulations of Li2O were performed in the microcanonical ensemble at several different temperatures in order to study the lithium diffusion process, and a preliminary exploration of the diffusion of tritium was performed. Different Li/O molar ratios were used to investigate the role of non-stoichiometry in the Li diffusion processes. The mechanism of lithium diffusion as a function of temperature is proposed based on the analysis of our simulations and a model is proposed to explain the overall behaviour of the lithium diffusion coefficient as a function of temperature. Our simulations suggest what is the role of hydrogen in the tritium release from breeder ceramic materials. (C) 2000 Elsevier Science B.V. All rights reserved.