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  and  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  axis.
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Document Type: Research Article
Affiliations: Fizik Bölümü, Ahi Evran Üniversitesi, Kırşehir 40100, Turkey
Publication date: March 1, 2011