Expanded phase of ZrO2: An ab initio constant-pressure study


Durandurdu M.

EPL, vol.88, no.6, 2009 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 88 Issue: 6
  • Publication Date: 2009
  • Doi Number: 10.1209/0295-5075/88/66001
  • Title of Journal : EPL

Abstract

The stability of ZrO2 in the tensile regime is studied using an ab initio constant-pressure technique. A first-order phase transformation from the baddeleyite structure to an anatase-like structure (I4(1)/amd) is predicted through the constant-pressure simulation. A transformation mechanism at the atomistic level is discussed. Furthermore this phase transformation is studied from the energy-volume calculations. Copyright (C) EPLA, 2009