img
High pressure phases of ZrO2 An ab initio constant pressure study    
Yazarlar
Prof. Dr. Hülya ÖZTÜRK Prof. Dr. Hülya ÖZTÜRK
Ahi Evran Üniversitesi, Türkiye
Murat Durandurdu
Abdullah Gül Üniversitesi, Türkiye
Özet
The high-pressure behavior of ZrO2 is studied using an ab initio constant-pressure technique up to 140 GPa. Two high-pressure phases of ZrO2 are predicted through constant-pressure simulations. ZrO2 undergoes a first-order phase transformation from the baddeleyite structure to an orthorhombic structure with space group Pbcm at 35-40 GPa. The coordination number of Zr atoms unexpectedly changes from sevenfold to sixfold owing to this phase transformation. Further increase in pressure leads to another first-order phase transformation from the Pbcm structure to a tetragonal one with the space group P4/nmm at 70-80 GPa. In this structure, Zr atoms are ninefold coordinated. These phase transformations should occur around 11 and 38 GPa from enthalpy calculations, respectively. © 2009 The American Physical Society.
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Physical Review B
Dergi ISSN 1098-0121
Dergi Tarandığı Indeksler SSCI
Makale Dili İngilizce
Basım Tarihi 04-2009
Cilt No 79
Sayı 13
Sayfalar 1 / 6
Doi Numarası 10.1103/PhysRevB.79.134111
Makale Linki http://link.aps.org/doi/10.1103/PhysRevB.79.134111
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
SCOPUS 40
Google Scholar 48
High pressure phases of ZrO2 An ab initio constant pressure study

Paylaş