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Formation of Cotunnite Phase in ZrO 2 under Uniaxial Stress: A First Principles Study
Author(s) -
Öztürk Hülya,
Durandurdu Murat
Publication year - 2011
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1551-2916.2010.04167.x
Subject(s) - baddeleyite , materials science , phase (matter) , stress (linguistics) , ab initio , crystallography , chemistry , physics , philosophy , organic chemistry , zircon , nuclear physics , linguistics
Using a constant pressure ab initio technique, we study the response of ZrO 2 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 P 2 1 / m and Pnma structures, respectively. Conversely, we observe structural failure of ZrO 2 when it is compressed along the [001] axis.