Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X=Ir, Pd, Pt and Rh): An ab initio study
Yazarlar (7)
N. Arikan Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Ahmet İYİGÖR Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
S. Uǧur
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Z. Charifi Université Mohamed Boudiaf - M'sila, Cezayir
H. Baaziz Université Mohamed Boudiaf - M'sila, Cezayir
G. Uǧur
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Computational Materials Science | ||
| Dergi ISSN | 0927-0256 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2013 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | 01-11-2013 |
| Cilt / Sayı / Sayfa | 79 / 1 / 703–709 | DOI | 10.1016/j.commatsci.2013.07.041 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0927025613004424 | ||
| Özet |
| Self-consistent band calculations on four compounds of the L12 structure are presented. The structural, elastic, electronic and phonon properties of ScX3 (X = Ir, Pd, Pt and Rh) compounds within density functional theory have been investigated. The calculated lattice constants for those compounds are in good agreement with the available theoretical and experimental values. The elastic constants (C11, C12 and C44) in L12 phase for ScX3 (X = Ir, Pd, Pt and Pd) compounds are calculated using the energy-strain method. These calculated elastic constants satisfy the mechanical stability criterion and the ductility of ScX3 (X = Ir, Pd, Pt and Rh) is predicted by Pugh’s criterion. The band structure and density of states (DOS), and phonon dispersion curves have been obtained and compared with the available results as well as with existing theoretical calculations. The present band structure calculations predict that the … |
| Anahtar Kelimeler |
| Ab initio calculations | Density of states | Ductility | Elastic properties | Phonon |
Science Direct
Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X=Ir, Pd, Pt and Rh): An ab initio study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 25 |
| Scopus | 6 |
| Web of Science | 24 |