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

Ozturkz H., Durandurdu M.

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, vol.94, no.3, pp.932-937, 2011 (SCI-Expanded) identifier identifier


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 P2(1)/m and Pnma structures, respectively. Conversely, we observe structural failure of ZrO2 when it is compressed along the [001] axis.