Published January 2023 | Version v1
Journal article Metadata-only

Enhanced oxygen mobility in undoped ZrO2-CeO2 heterostructure

Creators

  • 1. Institute of Chemistry, St. Petersburg State University, St. Petersburg, 199034 (Russian Federation)
  • 2. Crystal Growth Technologies Laboratory, FSRC «Crystallography and Photonics» RAS, Moscow, 117333 (Russian Federation)
  • 3. Department of Mathematics, Econometrics and Information Technology, MGIMO University, Moscow, 119454 (Russian Federation)

Description

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. (© 2022 Wiley‐VCH GmbH)

Availability note (English)

Available from: http://dx.doi.org/10.1002/pssa.202200494

Additional details

Identifiers

DOI
10.1002/pssa.202200494;

Publishing Information

Journal Title
Physica Status Solidi. A, Applications and Materials Science (Online)
Journal Volume
220
Journal Issue
1
Journal Page Range
p. 1-8
ISSN
1862-6319
CODEN
PSSABA

INIS

Country of Publication
Germany
Country of Input or Organization
Germany
INIS RN
54020989
Subject category
S36: MATERIALS SCIENCE;
Descriptors DEI
CERIUM OXIDES; DENSITY FUNCTIONAL METHOD; DIFFUSION; ELECTRONIC STRUCTURE; HETEROJUNCTIONS; INTERFACES; INTERSTITIALS; IONIC CONDUCTIVITY; LATTICE PARAMETERS; MOLECULAR DYNAMICS METHOD; OXYGEN IONS; ZIRCONIUM OXIDES
Descriptors DEC
CALCULATION METHODS; CERIUM COMPOUNDS; CHALCOGENIDES; CHARGED PARTICLES; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; ELECTRIC CONDUCTIVITY; ELECTRICAL PROPERTIES; IONS; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; POINT DEFECTS; RARE EARTH COMPOUNDS; SEMICONDUCTOR JUNCTIONS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS; ZIRCONIUM COMPOUNDS

Optional Information

Notes
AID: 2200494