| Yazarlar |
Prof. Dr. Hülya ÖZTÜRK
Ahi Evran Üniversitesi, Türkiye |
Cemile Kürkçü
|
Doç. Dr. Cihan KÜRKÇÜ
Ahi Evran Üniversitesi, Türkiye |
| Özet |
| We investigate the structural behavior of magnesium fluoride (MgF2) 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 CaCl2-type structure with space group Pnnm at 10-20 GPa. Another phase transformation from the CaCl2-type structure to the alpha-PbCl2-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, P2(1) and P2(1)2(1)2(1). 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. (C) 2014 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| Ab initio molecular dynamics | Intermediate phase | Structural phase transformation |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | JOURNAL OF ALLOYS AND COMPOUNDS |
| Dergi ISSN | 0925-8388 |
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Pdf2xml, Pdf2xml, Reaction Citation Index, Reference Master, Sophia |
| Makale Dili | İngilizce |
| Basım Tarihi | 06-2014 |
| Cilt No | 597 |
| Sayı | 1 |
| Sayfalar | 155 / 160 |
| Doi Numarası | 10.1016/j.jallcom.2014.01.221 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0925838814002862 |
| Atıf Sayıları | |
| WoS | 14 |
| SCOPUS | 14 |
| Google Scholar | 20 |
