Mechanisms of the defect formation and diffusion of cations on the surface of uranium dioxide nanocrystals: Molecular dynamics study

It is shown that the diffusion of cations in the bulk is fully associated with the migration of Schottky cation vacancies, which are formed on (1 0 0) surfaces. The calculated formation energy of a Schottky trio of 6.6 eV is close to the experimental estimation of 6.5 eV, but significantly differs from the value of 9.8 eV, derived by the standard lattice statics method.