Structural phase transformations and new intermediate phases of MgF2 under high pressures applied via conjugate gradient methods
Yazarlar (3)
Prof. Dr. Hülya ÖZTÜRK
Kırşehir Ahi Evran Üniversitesi, Türkiye
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Alloys and Compounds | ||
| Dergi ISSN | 0925-8388 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2014 |
| Cilt / Sayı / Sayfa | 609 / 1 / 185–191 | DOI | 10.1016/j.jallcom.2014.04.152 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0925838814009827 | ||
| Özet |
| An ab initio constant pressure technique is performed in order to study the structural behavior of MgF2 under the hydrostatic pressure up to 700 GPa. Two high-pressure phases of MgF2 are successfully observed through constant pressure simulations. MgF2 undergoes a phase transformation from the rutile-type structure to the cubic-fluorite-type structure with space group Fm3̄m at 280 GPa. Another phase transformation from the cubic-fluorite-type structure to the cotunnite-type structure with space group Pnma occurs at 500 GPa. The first transformation proceeds via three intermediate phases with space groups Pnnm, Immm and R3̄m. We also investigate the stability of these phases from the total energy and enthalpy computations. According to these investigations, the phase transformations should occur from the rutile-type structure to the cubic-fluorite-type structure around 20 GPa and from the cubic-fluorite-type structure to the cotunnite-type structure around 45 GPa. © 2014 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| Intermediate phase | Magnesium fluoride | Molecular dynamics | Phase transformation |
Science Direct
Structural phase transformations and new intermediate phases of MgF2 under high pressures applied via conjugate gradient methods
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 9 |
| Google Scholar | 9 |