Enhancing Ionic Conductivity of Bulk Single Crystal Yttria-Stabilized Zirconia by Tailoring Dopant Distribution

TL;DR

This study develops a computational model combining ab-initio calculations and kinetic Monte Carlo simulations to demonstrate that arranging dopants in yttria-stabilized zirconia can significantly enhance its ionic conductivity.

Contribution

The paper introduces a novel ab-initio based kinetic Monte Carlo model that accurately captures ionic interactions and predicts dopant arrangements to improve conductivity in zirconia.

Findings

Dopant super-lattice arrangements reduce activation energy by 0.15-0.25 eV.

The model aligns well with experimental activation energy data.

Dopant distribution significantly influences ionic conductivity.

Abstract

We present an ab-initio based kinetic Monte Carlo model for ionic conductivity in single crystal yttria-stabilized zirconia. Ionic interactions are taken into account by combining density functional theory calculations and the cluster expansion method and are found to be essential in reproducing the effective activation energy observed in experiments. The model predicts that the effective energy barrier can be reduced by 0.15-0.25 eV by arranging the dopant ions into a super-lattice.