Theoretical study of disorder in Ti-substituted La2Zr2O7 -: art. no. 134116

Pyrochlores have the striking feature that their radiation resistance is highly dependent on their composition. In this work, the propensity of a pyrochlore to transform to a cation-disordered structure and the influence of titanium ions is ascertained from the mechanisms of defect formation. A detailed study of defect formation and migration activation energies in Ti-substituted La2Zr2O7 is carried out by modern theoretical computational methods that include the use of a classical interatomic potential with a modified shell model to capture the effects of local charge transfer. The results show that La2Zr2O7 has a tendency towards cation disorder, whereas, substitution of Zr with Ti makes this tendency energetically less favorable.