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

Mohsin Raza; David Cornil; Jérôme Cornil; Stéphane Lucas; Rony Snyders; Stéphanos Konstantinidis

doi:10.1016/j.scriptamat.2016.06.025

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

Mohsin Raza, David Cornil, Jérôme Cornil, Stéphane Lucas, Rony Snyders, Stéphanos Konstantinidis

Universite de Namur

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	26-29
Nombre de pages	4
journal	Scripta Materialia
Volume	124
Les DOIs	https://doi.org/10.1016/j.scriptamat.2016.06.025
Etat de la publication	Publié - 1 nov. 2016

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10.1016/j.scriptamat.2016.06.025

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title = "Oxygen vacancy stabilized zirconia (OVSZ); a joint experimental and theoretical study",

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.",

keywords = "DFT calculations, Oxygen vacancy, Phase stabilization, Phase transformation, Zirconia (ZrO)",

author = "Mohsin Raza and David Cornil and J{\'e}r{\^o}me Cornil and St{\'e}phane Lucas and Rony Snyders and St{\'e}phanos Konstantinidis",

year = "2016",

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doi = "10.1016/j.scriptamat.2016.06.025",

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T1 - Oxygen vacancy stabilized zirconia (OVSZ); a joint experimental and theoretical study

AU - Raza, Mohsin

AU - Cornil, David

AU - Cornil, Jérôme

AU - Lucas, Stéphane

AU - Snyders, Rony

AU - Konstantinidis, Stéphanos

PY - 2016/11/1

Y1 - 2016/11/1

N2 - 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.

AB - 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.

KW - DFT calculations

KW - Oxygen vacancy

KW - Phase stabilization

KW - Phase transformation

KW - Zirconia (ZrO)

UR - http://www.scopus.com/inward/record.url?scp=84978128388&partnerID=8YFLogxK

U2 - 10.1016/j.scriptamat.2016.06.025

DO - 10.1016/j.scriptamat.2016.06.025

M3 - Article

AN - SCOPUS:84978128388

SN - 1359-6462

VL - 124

SP - 26

EP - 29

JO - Scripta Materialia

JF - Scripta Materialia

ER -

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

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