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 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 94 Issue: 3
  • Publication Date: 2011
  • Doi Number: 10.1111/j.1551-2916.2010.04167.x
  • Title of Journal : JOURNAL OF THE AMERICAN CERAMIC SOCIETY
  • Page Numbers: pp.932-937

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.