The atomic and electronic structures, and the diffusive transfer of T+ and To in material which contained cation vacancies and F+ centers, were investigated by using the intermediate neglect of differential overlap method. The activation energy for cation vacancy diffusion was estimated to be 0.33eV. It was shown that the lowest T activation energy (of less than 0.9eV) required a T+ ion in the cation site to transfer via a vacancy mechanism. The activation energy for To diffusion tended to be only slightly higher. If it occupied an interstitial position, it could jump via interstitial sites within an activation energy of about 1eV. If it was trapped in the cation site, exchange with the nearest lattice cation required an activation energy of about 1.1eV. It was concluded that the isotope effect would not affect the present predictions.

Mechanisms of Tritium Diffusion in Li2O: Quantum-Chemical Simulation. A.Shluger, N.Itoh, K.Noda: Journal of Physics - Condensed Matter, 1991, 3[49], 9895-906