A model for redistribution of oppositely charged point defects under the stress field of dislocations in nonstoichiometric ionic solids: Implications in doped ceria

Point defect distribution in the vicinity of discontinuities plays important role in the transport properties of nonstoichiometric ionic solids. Here, considering dopants and oxygen vacancies as the major point defects in doped ceria, we develop a Monte Carlo model to examine how the stress field of edge dislocations affect point defect distribution in their surroundings. Point defects are considered to interact with the elastic stress field of dislocations due to their misfit volume, and the electrostatic interaction between the point defects is also taken into account. In contrast with a prevalent theory of chemo-mechanical equilibrium in solid solutions, the model developed here is consistent with classical elasticity in that the point defects do not interact through their self-stress fields. Stress effects both on the defect distribution, and on the electric potential, are examined for a single dislocation as well as a periodic array of like dislocations. In agreement with previous atomistic simulations, the model predicts that electrostatic interactions drive enrichment or depletion of defects of both types on either the compressive or tensile side of edge dislocations depending on the ionic radius of the dopant. The stress field of an array of like dislocations periodic in the direction of the Burgers vector is shown to result in different bulk defect concentrations and bulk electric potentials on the opposite sides of the array, whereas for an array with repeat direction normal to the Burgers vector, defect enrichment and depletion emerge in alternate regions limited to the vicinity of the dislocations.

Automated summary

In this study, a Monte Carlo model is developed to investigate the effect of stress fields of edge dislocations on the distribution of point defects in nonstoichiometric ionic solids. The model takes into account the interaction between point defects and the elastic stress field of dislocations, as well as the electrostatic interaction between point defects. The results show that the distribution of point defects depends on the ionic radius of dopants.