I4 mmm phase of MgF2 An ab initio molecular dynamics study
Yazarlar (3)
Prof. Dr. Hülya ÖZTÜRK Kırşehir Ahi Evran Üniversitesi, Türkiye
Cemile Kürkçü
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 | Russian Journal of Physical Chemistry A | ||
| Dergi ISSN | 0036-0244 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2015 |
| Cilt / Sayı / Sayfa | 89 / 13 / 2407–2410 | DOI | 10.1134/S0036024415130191 |
| Makale Linki | http://link.springer.com/10.1134/S0036024415130191 | ||
| 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 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |