Expanded phase of ZrO2: An ab initio constant-pressure studyM. Durandurdu
Department of Physics, University of Texas at El Paso - El Paso, TX 79968, USA and Fizik Bölümü, Ahi Evran Üniversitesi - Kırşehir, 40100, Turkey
received 5 October 2009; accepted in final form 20 November 2009; published December 2009
published online 21 December 2009
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.
64.70.K- - Solid-solid transitions.
64.30.Jk - Equations of state of nonmetals.
62.50.-p - High-pressure effects in solids and liquids.
© EPLA 2009