DOI

The structural and ionic transport properties of the low index undoped ZrO2/CeO2 interfaces were simulated within the framework of density functional theory. Our results show partial “melting” of the oxygen subsystem with significant disordering of the oxygen layers located between the layers of zirconium and cerium atoms. This leads to the existence of anomalously high ionic diffusion in simple undoped oxide phases with the fluorite structure.
Translated title of the contributionEnhanced oxygen mobility in undoped ZrO2‐CeO2 heterostructure: Enhanced oxygen mobility in undoped ZrO2‐CeO2 heterostructure
Original languageEnglish
Article number2200494
Number of pages8
JournalPhysica Status Solidi (A) Applications and Materials Science
Volume220
Issue number1
Early online date8 Nov 2022
DOIs
StatePublished - 2023

    Research areas

  • CeO2, ZrO2, ab initio molecular dynamics simulation, heterostructure, oxygen mobility

    Scopus subject areas

  • Chemistry(all)

ID: 100091345