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

Published 21 December 2009 Europhysics Letters Association
, , Citation M. Durandurdu 2009 EPL 88 66001 DOI 10.1209/0295-5075/88/66001

0295-5075/88/6/66001

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 (I41/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.

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10.1209/0295-5075/88/66001