High pressure structural phase transitions and intermediate phases of magnesium fluoride
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 | SSCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2014 |
| Cilt / Sayı / Sayfa | 597 / 1 / 155–160 | DOI | 10.1016/j.jallcom.2014.01.221 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0925838814002862 | ||
| Özet |
| We investigate the structural behavior of magnesium fluoride (MgF 2) under the hydrostatic pressure using constant pressure ab initio technique up to 130 GPa. Through constant pressure simulations, two high-pressure phases of MgF2 are estimated. MgF2 undergoes a phase transformation from the rutile-type structure to the CaCl 2-type structure with space group Pnnm at 10-20 GPa. Another phase transformation from the CaCl2-type structure to the α-PbCl 2-type structure with space group Pnma occurs at 80-90 GPa. The later transformation is based on three intermediate phases with space groups P2 1/m, P21 and P212121. These phase transitions are also analyzed from the total energy and enthalpy calculations. These phase changes should occur around 9 and 35 GPa from enthalpy calculations, respectively. © 2014 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| Ab initio molecular dynamics | Intermediate phase | Structural phase transformation |
Science Direct
High pressure structural phase transitions and intermediate phases of magnesium fluoride
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 14 |
| Google Scholar | 20 |