Theoretical investigations on structural, electronic, elastic, thermal, optic and hydrogen storage properties of XAlH6 (X= La, Ce, Pr) aluminium hydrides
Yazarlar (3)
Çağatay Yamçıçıer Osmaniye Korkut Ata Üniversitesi, Türkiye
Selgin Al İzmir Demokrasi 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 | Physica B: Condensed Matter (Q2) | ||
| Dergi ISSN | 0921-4526 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 11-2025 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 716 / 1 / 417713–0 | DOI | 10.1016/j.physb.2025.417713 |
| Makale Linki | https://doi.org/10.1016/j.physb.2025.417713 | ||
| Özet |
| The structural, mechanical, electronic, thermodynamic, and hydrogen storage characteristics of trigonal XAlH6 (X=La, Ce, and Pr) has been studied by using density functional theory which are not previously explored experimentally/computationally. Firstly, the equilibrium crystal structures, formation enthalpies for XAlH6 (X=La, Ce, and Pr) are computed and assessed for synthesisability and thermodynamic stability of the materials. Subsequently, elastic constants of the materials were calculated and evaluated. The results indicated that XAlH6 (X=La, Ce, and Pr) is mechanically, thermodynamically stable, and feasible for synthesis. The examination of bulk modulus to shear modulus ratio, Cauchy pressure, and Poisson’s ratio displayed that XAlH6 exhibits brittleness. The electronic band structure analyses demonstrate that there is a band gap of 2.05 eV and 0.95 eV between the maximum of the valence band and … |
| Anahtar Kelimeler |
| Electronic properties | First principles | Hydrogen storage | Mechanical stability |
Science Direct
Theoretical investigations on structural, electronic, elastic, thermal, optic and hydrogen storage properties of XAlH6 (X= La, Ce, Pr) aluminium hydrides
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 19 |
| Scopus | 16 |
| Web of Science | 8 |