Expanded phase of ZrO2: An ab initio constant-pressure study
EPL, cilt.88, sa.6, 2009 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 88 Sayı: 6
- Basım Tarihi: 2009
- Doi Numarası: 10.1209/0295-5075/88/66001
- Dergi Adı: EPL
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Abdullah Gül Üniversitesi Adresli: Hayır
Özet
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