High pressure phases of ZrO2 An ab initio constant pressure study
Yazarlar (2)
Prof. Dr. Hülya ÖZTÜRK Kırşehir Ahi Evran Üniversitesi, Türkiye
Murat Durandurdu 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 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| 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 is studied using an ab initio constant-pressure technique up to 140 GPa. Two high-pressure phases of are predicted through constant-pressure simulations. undergoes a first-order phase transformation from the baddeleyite structure to an orthorhombic structure with space group 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 structure to a tetragonal one with the space group 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. |
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BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 48 |