Выяснение области применимости модели точечных дефектов в диоксиде урана с помощью метода молекулярной динамики

Abstract

The point defects model with the formation of complexes of one cation vacancy and N anion vacancies was considered for uranium dioxide. Formation energies of complexes with N=(H2 (5.3-^5.8)eV are close to each other. MD simulations were carried out to derive complexes concentrations in a wide range of temperatures. Point defects model was modified for periodic boundary conditions. A comparison with MD results shows that the model is valid only at low temperatures below 1300K.