Oxygen vacancy stabilized zirconia (OVSZ); a joint experimental and theoretical study. (November 2016)

• Record Type: Journal Article
• Authors: Raza, Mohsin; Cornil, David; Cornil, Jérôme; Lucas, Stéphane; Snyders, Rony; Konstantinidis, Stéphanos
• Is Part Of: Scripta materialia. Volume 124(2016)
• Page Start: 26
• Page End: 29
• Publication Date: 2016-11
• Subjects: DFT calculations -- Zirconia (ZrO2) -- Oxygen vacancy -- Phase transformation -- Phase stabilization; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2016.06.025
• Languages: English
• ISSNs: 1359-6462

Abstract

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. Graphical abstract: