PNNL

Abstract

In this work, computer simulation studies on Ti substituted La2Zr2O7 are used to investigate the defect mechanisms that can lead to the disordered fluorite structure. A detailed study of defect formation and migration activation energies is carried out by a combination of ab-initio and classical methods. It is found that La2Zr2O7 has a tendency to transform to the disordered fluorite structure, whereas, substitution of Zr with Ti has a tendency to prevent this transition and could instead facilitate radiation-induced amorphization.