COMPUTER-SIMULATION STUDIES OF ALKALI AND ALKALINE-EARTH METAL INTERCALATION INTO URANIUM-OXIDES

Solid state computer simulation techniques have been used to study the insertion of alkali and alkaline-earth metals into two uranium oxides , alpha-U3O8 and delta-UO3. These oxides provide examples of a layer-t ype structure and a framework structure, respectively. Several aspects of the intercalation process have been investigated: the sites occupi ed by the intercalated ion, the thermodynamics of intercalation, and t he migration mechanisms for diffusion of the intercalated ion through the host matrix. In addition, a summary is given of results of modelli ng the end-point phases of the insertion process, MU3O8 and MUO3.