High pressure phase transitions and physical properties of Li2MgH4 implications for hydrogen storage
Yazarlar (3)
Selgin Al İzmir Demokrasi Üniversitesi, Türkiye
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Çağatay Yamçıçıer Gazi Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Hydrogen Energy (Q2) | ||
| Dergi ISSN | 0360-3199 Dergi Bilgileri (2020) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2020 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-02-2020 |
| Cilt / Sayı / Sayfa | 45 / 7 / 4720–4730 | DOI | 10.1016/j.ijhydene.2019.12.005 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0360319919344659 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| A systematic calculation has been performed in order to study phase transitions and hydrogen storage properties of ternary hydride Li 2 MgH 4 under pressure. The structural, elastic, electronic and vibrational properties of Li 2 MgH 4 are collected by means of density functional theory. There are three phases identified; Pbam at 0 GPa, Pnma at 5 GPa and Pna 2 1 at 65 GPa Pbam and Pnma phases of Li 2 MgH 4 are found to be mechanically and dynamically stable. Ductility of the phases are determined based on Pugh's criteria. It is found that Li 2 MgH 4 becomes ductile at 5 GPa, otherwise it is a brittle material. Electronic band structures and corresponding partial density of states of phases are also obtained. All phases at 0 GPa, 5 GPa and 65 GPa have wide band gaps, indicating that Li 2 MgH 4 is an insulator at all pressures. The phonon dispersion curves of Pbam and Pnma phases have no imaginary frequency … |
| Anahtar Kelimeler |
| Computational method | Electronic properties | Solid state hydrogen storage | Ternary hydrides |
Science Direct
High pressure phase transitions and physical properties of Li2MgH4 implications for hydrogen storage
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 64 |
| Scopus | 69 |
| Google Scholar | 85 |