| Yazarlar |
Hülya ÖZTÜRK
Ahi Evran Üniversitesi, Türkiye |
Cemile Kürkçü
|
Cihan KÜRKÇÜ
Ahi Evran Üniversitesi, Türkiye |
| Özet |
| A constant pressure ab initio technique is applied in order to study the structural response of magnesium fluoride (MgF2) under the hydrostatic pressure up to 800 GPa. The orthorhombic-to-tetragonal phase transformation of MgF2 is obtained at 720 GPa. This phase transition is also analyzed from the total energy and enthalpy calculations, and it is found that this phase change should occur around 260 GPa. As far as we know, this tetragonal phase has not been obtained in any previous studies. |
| Anahtar Kelimeler |
| ab initio | high pressure | magnesium fluoride | molecular dynamics | phase transition |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Russian Journal of Physical Chemistry A |
| Dergi ISSN | 0036-0244 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2015 |
| Cilt No | 89 |
| Sayı | 13 |
| Sayfalar | 2407 / 2410 |
| Doi Numarası | 10.1134/S0036024415130191 |
| Makale Linki | http://link.springer.com/10.1134/S0036024415130191 |
| Atıf Sayıları |
