Formation of Cotunnite Phase in ZrO2 under Uniaxial Stress: A First Principles Study
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, cilt.94, sa.3, ss.932-937, 2011 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 94 Sayı: 3
- Basım Tarihi: 2011
- Doi Numarası: 10.1111/j.1551-2916.2010.04167.x
- Dergi Adı: JOURNAL OF THE AMERICAN CERAMIC SOCIETY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.932-937
- Abdullah Gül Üniversitesi Adresli: Hayır
Özet
Using a constant pressure ab initio technique, we study the response of ZrO2 to uniaxial stresses and find two different phase transformations; the application of uniaxial stress along the [010] and [100] directions yields a direct phase transformation from the baddeleyite structure to the P2(1)/m and Pnma structures, respectively. Conversely, we observe structural failure of ZrO2 when it is compressed along the [001] axis.