Enhanced Oxygen Mobility in Undoped ZrO2–CeO2 Heterostructure. Issue 1 (8th December 2022)

• Record Type: Journal Article
• Authors: Petrov, Andrey V.; Ivanov-Schitz, Alexey K.; Murin, Igor V.
• Is Part Of: Physica status solidi. Volume 220:Issue 1(2023)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-12-08
• Subjects: ab initio molecular dynamics simulation -- CeO2 -- heterostructure -- oxygen mobility -- ZrO2; Solid state physics -- Periodicals; Solids -- Industrial applications -- Periodicals; 530.41
• DOI: 10.1002/pssa.202200494
• Languages: English
• ISSNs: 1862-6300

Abstract

Abstract : The structural and ionic transport properties of the low‐index undoped ZrO2 /CeO2 interfaces are simulated within the framework of density functional theory (DFT). These 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. Abstract : The structural and ionic transport properties of the low‐index undoped ZrO2 /CeO2 interfaces are simulated within the framework of density functional theory (DFT). The partial "melting" of the oxygen subsystem with significant disordering of the oxygen layers located between the layers of cubic zirconia and ceria leads to anomalously high ionic diffusion.