Computer-simulation study of alkali-metal insertion into α-U3O8

Abstract

Atomistic simulation techniques have been used to study the insertion of lithium and sodium into α-U₃O₈. Calculations for isolated guest ions predict that lithium will occupy five-co-ordinate trigonal bipyramidal sites whereas sodium will occupy nine-co-ordinate sites. The modelling of the stoichiometric phases MU₃O₈(M = Li, Na) reinforces these predictions. Calculations of ion migration are presented; lithium is demonstrated to be fairly mobile within the lattice whereas the diffusion of sodium is much more difficult.