Electronic and elastic properties cubic of LiBH4 and Li(BH)3 as host materials for hydrogen storage
Yazarlar (4)
Prof. Dr. Osman ÖRNEK Kırşehir Ahi Evran Üniversitesi, Türkiye
Selgin Al Izmir Democracy University, Türkiye
Prof. Dr. Ahmet İYİGÖR Kırşehir Ahi Evran Üniversitesi, Türkiye
Süleyman Lafcı Kırşehir Ahi Evran Üniversitesi
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | THE EUROPEAN PHYSICAL JOURNAL B (Q3) | ||
| Dergi ISSN | 1434-6036 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2024 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 97 / 9 / 2–9 | DOI | 10.1140/epjb/s10051-024-00648-w |
| Makale Linki | https://link.springer.com/article/10.1140/epjb/s10051-024-00648-w | ||
| Özet |
| Due to growing interest to explore and predict potential hydrogen storage materials by adopting theoretical and greatly functional software, research on lightweight materials has taken great attention. From this perspective, this study focuses on investigating electronic, elastic, and anisotropic properties of cubic LiBH4 and Li(BH)3 using first principles calculations for the first time. A comprehensive investigation has been carried out to reveal materials’ electronic, elastic, hardness, and anisotropic behaviour. The calculations exhibit that both LiBH4 and Li(BH)3 has negative formation energies as − 0.268 eV/atom and − 0.187 eV/atom, respectively which indicate synthesisability and thermodynamic stability. Elastic constants of materials are used to predict mechanical stabilities based on the well-known Born stability criteria. It is seen that both materials are mechanically stable. The electronic band structures indicate band … |
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BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 9 |
| Scopus | 9 |
| Web of Science | 9 |