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 2016-11, Vol.124, p.26-29
Hauptverfasser: Raza, Mohsin, Cornil, David, Cornil, Jérôme, Lucas, Stéphane, Snyders, Rony, Konstantinidis, Stéphanos
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Sprache:eng
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Zusammenfassung: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]
ISSN:1359-6462
1872-8456
DOI:10.1016/j.scriptamat.2016.06.025