TY  - JOUR
AU  - Grieshammer, Steffen
AU  - Eisele, Sebastian
AU  - Koettgen, Julius
TI  - Modeling Oxygen Ion Migration in the CeO 2 –ZrO 2 –Y 2 O 3 Solid Solution
JO  - The journal of physical chemistry  / C C, Nanomaterials and interfaces
VL  - 122
IS  - 33
SN  - 1932-7455
CY  - Washington, DC
PB  - Soc.66306
M1  - FZJ-2019-02363
SP  - 18809 - 18817
PY  - 2018
AB  - Zirconium doping in cerium oxide, as a result of intentional material engineering or unintentional impurities, impacts material properties like reduction behavior and defect migration. In this study, we investigate the influence of zirconium doping on the conductivity of yttrium doped ceria using DFT+U calculations. We calculate the migration energies of oxygen ions for different jump environments containing yttrium and zirconium ions and compare the results to a simplified migration energy model. The small zirconium ions lead to strong distortions of the lattice, which results in deviation between calculated and modeled energies. Both the calculated and the modeled migration energies are used in kinetic Monte Carlo simulations to obtain the ionic conductivity for various dopant fractions. We identify three major influences on the ionic conductivity: the trapping of oxygen vacancies by dopant ions, the blocking effect, which alters the migration barriers around defects, and the lattice contraction due to zirconium doping.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000442960300004
DO  - DOI:10.1021/acs.jpcc.8b04361
UR  - https://juser.fz-juelich.de/record/861958
ER  -