Pressure induced phase transitions and structural properties of CoF2 An ab initio molecular dynamics study
Yazarlar (3)
Prof. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Prof. Dr. Hülya ÖZTÜRK
Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Solid State Communications (Q3) | ||
| Dergi ISSN | 0038-1098 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2016 |
| Cilt / Sayı / Sayfa | 231 / 1 / 17–25 | DOI | 10.1016/j.ssc.2016.01.010 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S003810981600020X | ||
| Özet |
| The crystal structure of CoF2 was studied theoretically using first-principles density functional theory (DFT) methods within the generalized gradient approximation (GGA) and local density approximation (LDA) under rapid hydrostatic pressure up to 144 GPa. CoF2 undergoes a structural phase transformation from the rutile-type tetragonal parent phase with space group P4(2)/mnm to the CaCl2-type orthorhombic parent phase with space group Pnnm at 64 GPa with GGA and at 96 GPa with LDA methods. Another phase transformation occurs from the CaCl2-type structure to monoclinic parent phase with space group P2(1)/c at 96 GPa with a GGA method. These phase transitions are also studied by enthalpy and total energy calculations. According to these calculations, we obtained the first phase transformation at about 6.5 GPa both GGA and LDA methods and the later phase transformation at about 45 GPa with the GGA method. (C) 2016 Elsevier Ltd. All rights reserved. |
| Anahtar Kelimeler |
| Ab initio | Cobalt fluoride | Molecular dynamics | Phase transitions |
Science Direct
Pressure induced phase transitions and structural properties of CoF2 An ab initio molecular dynamics study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 6 |
| SCOPUS | 6 |
| Google Scholar | 9 |