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

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 th...

Full description

Saved in:
Bibliographic Details
Published inEurophysics letters Vol. 88; no. 6; pp. 66001 - 66006
Main Author Durandurdu, M
Format Journal Article
LanguageEnglish
Published IOP Publishing 01.12.2009
EDP Sciences
Subjects
62.50.-p
64.30.Jk
64.70.K
Online AccessGet full text

Cover

More Information
Summary: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.
Bibliography:istex:ECF9EEF42AD36797A7F6F4AB4111BC7A6694CA53
publisher-ID:epl12336
ark:/67375/80W-S5PHMR52-M
ISSN:0295-5075
1286-4854
DOI:10.1209/0295-5075/88/66001