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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Vydané v:Scripta materialia Ročník 124; s. 26 - 29
Hlavní autori: Raza, Mohsin, Cornil, David, Cornil, Jérôme, Lucas, Stéphane, Snyders, Rony, Konstantinidis, Stéphanos
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Elsevier Ltd 01.11.2016
Predmet:
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
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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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  givenname: Stéphane
  surname: Lucas
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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
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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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