The Temperature Dependence of the Vacancy Concentration in (U, Pu)O2 Crystals. A Molecular Dynamics Simulation.

The process of mass transfer in (U,Pu)O₂ nanocrystals is studied using the molecular dynamics simulation. The dependence of the vacancy concentration on temperature was estimated by calculating the time of presence of the vacancies in the crystallite bulk. The effective formation energy of vacancies obtained from this dependence was (10 ± 2) eV. Within the limits of error, this energy coincides with the formation energy of the Schottky defect calculated by the lattice static method, and also with the effective energy characterizing the frequency of vacancy formation. [ABSTRACT FROM AUTHOR]