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


Ozturkz H., Durandurdu M.

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, cilt.94, ss.932-937, 2011 (SCI İndekslerine Giren Dergi)

  • Cilt numarası: 94 Konu: 3
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1111/j.1551-2916.2010.04167.x
  • Dergi Adı: JOURNAL OF THE AMERICAN CERAMIC SOCIETY
  • Sayfa Sayısı: ss.932-937

Özet

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.