Investigation on structural, mechanical, electronic, vibrational, thermophysical, optic, and hydrogen storage properties of K2CaH4 under pressures from 0 to 15 GPa
Yazarlar (3)
Çağatay Yamçıçıer
Osmaniye Korkut Ata Üniversitesi, Türkiye
Prof. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye
Sümeyra Yamçıçıer
Osmaniye Korkut Ata Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | CHEMICAL PHYSICS (Q2) | ||
| Dergi ISSN | 0301-0104 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2026 |
| Cilt / Sayı / Sayfa | 603 / 0 / 113039–0 | DOI | 10.1016/j.chemphys.2025.113039 |
| Makale Linki | https://doi.org/10.1016/j.chemphys.2025.113039 | ||
| Özet |
| We investigated the physical properties of K₂CaH₄ under 0–15 GPa using first-principles calculations. The lattice parameters are a = b = 4.4148 Å, c = 14.1434 Å, with formation enthalpy −0.4001 eV atom-1 and cohesive energy 2.85 eV atom-1. The elastic constants satisfy the mechanical-stability criteria. Electronic band gaps are wide, decreasing slightly with pressure (3.38 eV at 0 GPa to 3.23 eV at 15 GPa), identifying K₂CaH₄ as an insulator. Phonon dispersions show no imaginary modes up to 10 GPa and the onset of instability at 15 GPa. The Debye temperature rises from 388.04 K (0 GPa) to 419.88 K (10 GPa) and then drops to 352.59 K (15 GPa). Optically, the maximum absorption coefficient reaches 5.59 × 105 cm-1 at 35.58 eV, and peak reflectivity increases to 69%. Hydrogen-storage metrics are a gravimetric capacity of 2.86 wt% and a volumetric capacity of 48.17 gH₂L-1. |
| Anahtar Kelimeler |
| hydrogen storage | first-principles calculations | mechanical properties | thermal stability | optical properties |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 1 |