Strain effects on the ionic conductivity of Y-doped ceria: A simulation study

TL;DR

This study uses simulations to show how strain improves ionic conductivity in Y-doped ceria, relevant for solid oxide fuel cells, with findings matching experimental data and revealing surface and anisotropic effects.

Contribution

It provides a detailed computational analysis of strain effects on YDC conductivity, including surface and anisotropic behaviors, advancing understanding for SOFC applications.

Findings

Tensile strain increases conductivity up to 3.5x in bulk YDC

Surface regions of YDC slabs show enhanced ionic conductivity

Conductivity enhancements align with recent experimental and computational results

Abstract

In this paper we report a computational study of the effects of strain on the conductivity of Y-doped ceria (YDC). This material was chosen as it is of technological interest in the field of Solid Oxide Fuel Cells (SOFCs). The simulations were performed under realistic operational temperatures and strain (\epsilon) levels. For bulk and thin film YDC, the results show that tensile strain leads to conductivity enhancements of up to 3.5x and 1.44x, respectively. The magnitude of these enhancements is in agreement with recent experimental and computational evidence. In addition, the methods presented herein allowed us to identify enhanced ionic conductivity in the surface regions of YDC slabs and its anisotropic character.