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

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Abstract:

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.

Document Type: Research Article

DOI: http://dx.doi.org/10.1111/j.1551-2916.2010.04167.x

Affiliations: Fizik Bölümü, Ahi Evran Üniversitesi, Kırşehir 40100, Turkey

Publication date: March 1, 2011

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