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 [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.