| Yazarlar |
Selgin Al
İzmir Demokrasi Üniversitesi, Türkiye |
Doç. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| Özet |
| Density functional theory is adopted to study phase transitions and structural, elastic, and electronic properties of hydrogen storage K2PdH4. First, the structural evolution of K2PdH4 is investigated under high pressure along with the hydrogen storage properties. In the ambient conditions, K2PdH4 crystallizes in a tetragonal structure with space group I4/mmm. As the pressure is increased gradually on the crystal, a phase transition is recorded to the orthorhombic structure with space group Immm. Subsequently, the density of states and electronic band structures are obtained for each phase. Mechanical properties such as ductility and brittleness are investigated using elastic constants which are crucial parameters for solid-state hydrogen storage materials. Moreover, several properties are analyzed using Young, shear and bulk modulus to reveal the bonding characteristics of K2PdH4. |
| Anahtar Kelimeler |
| solid-state hydrogen storage, hydrides, structural evolution |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Low Temperature Physics |
| Dergi ISSN | 1063-777X |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q4 |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2021 |
| Cilt No | 47 |
| Sayı | 12 |
| Sayfalar | 1033 / 1036 |
| Doi Numarası | 10.1063/10.0007077 |
| Makale Linki | http://dx.doi.org/10.1063/10.0007077 |
| Atıf Sayıları |
