Formation of Cotunnite Phase in ZrO2 under Uniaxial Stress: A First Principles Study
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  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.
Document Type: Research Article
Affiliations: Fizik Bölümü, Ahi Evran Üniversitesi, Kırşehir 40100, Turkey
Publication date: March 1, 2011