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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Veröffentlicht in:Scripta materialia Jg. 124; S. 26 - 29
Hauptverfasser: Raza, Mohsin, Cornil, David, Cornil, Jérôme, Lucas, Stéphane, Snyders, Rony, Konstantinidis, Stéphanos
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Elsevier Ltd 01.11.2016
Schlagworte:
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-Zugang:Volltext
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Abstract 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]
AbstractList 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]
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.
Author Konstantinidis, Stéphanos
Cornil, David
Raza, Mohsin
Lucas, Stéphane
Snyders, Rony
Cornil, Jérôme
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  surname: Raza
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  surname: Cornil
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  givenname: Jérôme
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  fullname: Cornil, Jérôme
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  givenname: Stéphane
  surname: Lucas
  fullname: Lucas, Stéphane
  organization: Research center for the Physics of Matter and Radiation (PMR-LARN), University of Namur, B-5000 Namur, Belgium
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  givenname: Rony
  surname: Snyders
  fullname: Snyders, Rony
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  givenname: Stéphanos
  surname: Konstantinidis
  fullname: Konstantinidis, Stéphanos
  email: Stephanos.KONSTANTINIDIS@umons.ac.be
  organization: Chimie des Interactions Plasma-Surface (ChIPS), University of Mons, 23 Place du Parc, 7000 Mons, Belgium
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Keywords Phase transformation
Phase stabilization
Zirconia (ZrO2)
DFT calculations
Oxygen vacancy
Language English
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Snippet 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...
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SubjectTerms Couples
Crystal structure
Density functional theory
DFT calculations
Distortion
Lattice vacancies
Mathematical analysis
Oxygen vacancy
Phase stabilization
Phase transformation
Stabilization
Zirconia (ZrO2)
Zirconium dioxide
Title Oxygen vacancy stabilized zirconia (OVSZ); a joint experimental and theoretical study
URI https://dx.doi.org/10.1016/j.scriptamat.2016.06.025
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Volume 124
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