Strain-dependent ionic migration in zirconium was studied. An investigation was made of how the migration barriers for oxygen ions responded to a change in the atomic strain. The method of density functional theory calculations was used to relax the atomic configurations to the ground state. In connection with the nudged elastic band method the migration barrier of the oxygen ion jumps in zirconia was obtained for a given lattice constant. Similar to other publications a decrease in the migration barrier was observed for expansive strain, but in addition a migration barrier decrease was also found for high compressive strains beyond a maximal height of the migration barrier at an intermediate compressive strain. A simple analytical model was presented which, by using interactions of the Lennard-Jones type, furnished an explanation for this behavior.

First-Principles Study and Modeling of Strain-Dependent Ionic Migration in ZrO2. J.A.Hirschfeld, H.Lustfeld: Physical Review B, 2011, 84[22], 224308