Localization of Yttrium Segregation within YSZ Grain Boundary Dislocation Cores

TL;DR

This study investigates yttrium segregation at grain boundary dislocation cores in yttria stabilized zirconia using atomic-scale microscopy and theoretical calculations, aiming to improve ionic conductivity in solid electrolytes.

Contribution

It provides the first atomic-scale analysis of yttrium segregation at grain boundary dislocation cores in YSZ using advanced microscopy and density functional theory.

Findings

Yttrium preferentially segregates to expansive atomic sites at dislocation cores.

Atomic-scale strain and compositional analysis reveal segregation patterns.

Results enhance understanding of grain boundary properties affecting ionic conductivity.

Abstract

Ionic conductivity blocking at grain boundaries in polycrystalline electrolytes is one of the main obstacles that need to be overcome in order to improve the performance of solid state fuel cells and batteries. To this aim, harnessing the physical properties of grain boundaries in ionic conducting materials such as yttria stabilized zirconia (YSZ) down to the atomic scale arises as a greatly important task. Here we present a structural and compositional analysis of a single grain boundary in a 9 mol% yttria content YSZ bicrystal by means of aberration corrected scanning transmission electron microscopy. Our studies combine strain and compositional atomic resolution analysis with density-functional-theory calculations in order to find a preferential segregation of yttrium to the expansive atomic sites at the grain boundary dislocation cores. These results address a crucial step towards the understanding of the physical properties of grain boundaries down to atomic dimensions.