Oxygen vacancy stabilized zirconia (OVSZ); a joint experimental and theoretical study

Understanding the phase formation in zirconia (ZrO2) has triggered a great debate over the last couple of decades, with several mechanisms proposed so far. In the present letter, we demonstrate by well-optimized experimental measurements supported by Density Functional Theory (DFT) calculations that...

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Bibliographic Details
Published in:Scripta materialia Vol. 124; pp. 26 - 29
Main Authors: Raza, Mohsin, Cornil, David, Cornil, Jérôme, Lucas, Stéphane, Snyders, Rony, Konstantinidis, Stéphanos
Format: Journal Article
Language:English
Published: Elsevier Ltd 01.11.2016
Subjects:
Couples
Crystal structure
Density functional theory
DFT calculations
Distortion
Lattice vacancies
Mathematical analysis
Oxygen vacancy
Phase stabilization
Phase transformation
Stabilization
Zirconia (ZrO2)
Zirconium dioxide
Phase transformation
Phase stabilization
Zirconia (ZrO2)
DFT calculations
Oxygen vacancy
ISSN:1359-6462, 1872-8456
Online Access:Get full text
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Summary:Understanding the phase formation in zirconia (ZrO2) has triggered a great debate over the last couple of decades, with several mechanisms proposed so far. In the present letter, we demonstrate by well-optimized experimental measurements supported by Density Functional Theory (DFT) calculations that only O vacancies allow for the stabilization of the cubic (c) phase at room temperature. These vacancies distort the zirconia lattice, forcing the crystal to arrange itself in a high symmetric c structure. [Display omitted]
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ISSN:1359-6462
1872-8456
DOI:10.1016/j.scriptamat.2016.06.025