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

University of Namur

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	26-29
Number of pages	4
Journal	Scripta Materialia
Volume	124
DOIs	https://doi.org/10.1016/j.scriptamat.2016.06.025
Publication status	Published - 1 Nov 2016

Keywords

DFT calculations
Oxygen vacancy
Phase stabilization
Phase transformation
Zirconia (ZrO)

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10.1016/j.scriptamat.2016.06.025

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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.",

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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

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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

Abstract

Keywords

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