Formation of Cotunnite Phase in ZrO2 under Uniaxial Stress: A First Principles Study

Using a constant pressure ab initio technique, we study the response of ZrO2 to uniaxial stresses and find two different phase transformations; the application of uniaxial stress along the [010] and [100] directions yields a direct phase transformation from the baddeleyite structure to the P21/m and...

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Bibliographic Details
Published inJournal of the American Ceramic Society Vol. 94; no. 3; pp. 932 - 937
Main Authors Öztürk, Hülya, Durandurdu, Murat
Format Journal Article
LanguageEnglish
Published Malden, USA Blackwell Publishing Inc 01.03.2011
Subjects
Ceramics
Compressed
Phase transformations
Stresses
Structural failure
Zirconium dioxide
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Summary:Using a constant pressure ab initio technique, we study the response of ZrO2 to uniaxial stresses and find two different phase transformations; the application of uniaxial stress along the [010] and [100] directions yields a direct phase transformation from the baddeleyite structure to the P21/m and Pnma structures, respectively. Conversely, we observe structural failure of ZrO2 when it is compressed along the [001] axis.
Bibliography:ark:/67375/WNG-XJMD07FK-V
istex:9C35869E801CC76FC5216645EFBB13382494290C
ArticleID:JACE4167
L‐Q. Chen—contributing editor
ObjectType-Article-1
SourceType-Scholarly Journals-1
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ISSN:0002-7820
1551-2916
DOI:10.1111/j.1551-2916.2010.04167.x