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

Authors

  • Hülya Öztürk,

    1. Fizik Bölümü, Ahi Evran Üniversitesi, Kırşehir 40100, Turkey
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  • Murat Durandurdu

    Corresponding author
    1. Fizik Bölümü, Ahi Evran Üniversitesi, Kırşehir 40100, Turkey
    2. Department of Physics, University of Texas at El Paso, El Paso, Texas 79968
      †Author to whom correspondence should be addressed. e-mail: mdurandurdu@utep.edu
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  • L-Q. Chen—contributing editor

†Author to whom correspondence should be addressed. e-mail: mdurandurdu@utep.edu

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.

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