The evolution mechanism of the dislocation loops in irradiated lanthanum doped cerium oxide

Cerium dioxide, a non-radioactive surrogate of uranium dioxide, is useful for simulating the radiation responses of uranium dioxide and mixed oxide fuel (MOX). Controlled additions of lanthanum can also be used to form various levels of lattice oxide or anion vacancies. In previous transmission electron microscopy (TEM) experimental studies, the growth rate of dislocation loops in irradiated lanthanum doped ceria was reported to vary with lanthanum concentration. This work reports findings of the evolution mechanisms of the dislocation loops in cerium oxide with and without lanthanum dopants based on a combination of molecular statics and molecular dynamics simulations. These dislocation loops are found to be b=1/3〈111〉 interstitial type Frank loops. Calculations of the defect energy profiles of the dislocation loops with different structural configurations and radii reveal the basis for preference of nucleation as well as the driving force of growth. Frenkel pair evolution simulations and displacement cascade overlaps simulations were conducted for a variety of lanthanum doping conditions. The nucleation and growth processes of the Frank loop were found to be controlled by the mobility of cation interstitials, which is significantly influenced by the lanthanum doping concentration. Competition mechanisms coupled with the mobility of cation point defects were discovered, and can be used to explain the lanthanum effects observed in experiments.