High pressure phases of ZrO2 An ab initio constant pressure study
Yazarlar (2)
Prof. Dr. Hülya ÖZTÜRK
Kırşehir Ahi Evran Üniversitesi, Türkiye
Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Physical Review B Condensed Matter and Materials Physics | ||
| Dergi ISSN | 1098-0121 | ||
| Dergi Tarandığı Indeksler | SSCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2009 |
| Cilt / Sayı / Sayfa | 79 / 13 / 1–6 | DOI | 10.1103/PhysRevB.79.134111 |
| Makale Linki | http://link.aps.org/doi/10.1103/PhysRevB.79.134111 | ||
| 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 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 40 |
| Google Scholar | 49 |