| Yazarlar |
Hülya ÖZTÜRK
Ahi Evran Üniversitesi, Türkiye |
Kürkçü Cemile
|
Cihan KÜRKÇÜ
Ahi Evran Üniversitesi, Türkiye |
| 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 |
| 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 | SSCI |
| 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 |
