The calculation of basic defect energies of UO2

Abstract

We present the results of calculations of the energies of formation of anion and cation vacancies and interstitials in UO2, enabling Frenkel and Schottky energies to be obtained. Mechanisms for anion and cation migration are also considered, and saddle point energies calculated for each mechanism. Correction terms to convert internal energies to enthalpies are calculated, assuming the entropy contribution to be negligible.