| Yazarlar |
Selgin Al
İzmir Demokrasi Üniversitesi, Türkiye |
Doç. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
|
Çağatay Yamçıçıer
|
| Özet |
| Titanium tetra hydride is considered for hydrogen storage purposes. Firstly, formation energy, hydrogen desorption temperature and gravimetric hydrogen density of TiH4 is computed. Secondly, an ab initio constant pressure molecular dynamic simulation under pressure is performed to reveal behaviour of TiH4 for the first time. The result exhibits two phase transitions successively. C2/m phase of TiH4 transforms into C2/c phase at 40 GPa simulation pressure. Then, elastic constants of phases are determined to examine mechanical stability of phases. Based on the evolution of elastic constants, it is found that C2/m phase is mechanically stable whereas C2/c phase is not mechanically stable. Additionally, several critical parameters which are important for hydrogen storage as brittleness and ductility, Young and Shear modulus are obtained and analysed. In addition, electronic structures of phases are calculated and evaluated. Finally, dynamic stability from phonon dispersion curves is examined. C2/m phase is also found to be dynamically stable. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
| Anahtar Kelimeler |
| Molecular dynamic simulation, High pressure, Hydrogen storage, Stability |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | International Journal of Hydrogen Energy |
| Dergi ISSN | 0360-3199 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 11-2020 |
| Cilt No | 45 |
| Sayı | 55 |
| Sayfalar | 30783 / 30791 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0360319920331128 |
