Structural, electronic and vibrational properties of ordered intermetallic alloys CoZ (Z = Al, Be, Sc and Zr) from first-principles total-energy calculations
Yazarlar (5)
S. Uǧur
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Prof. Dr. Ahmet İYİGÖR Kırşehir Ahi Evran Üniversitesi, Türkiye
Z. Charifi Université Mohamed Boudiaf - M'sila, Cezayir
H. Baaziz Université Mohamed Boudiaf - M'sila, Cezayir
M. R. Ellialtioǧlu
Hacettepe Üniversitesi, Türkiye
Hacettepe Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Philosophical Magazine | ||
| Dergi ISSN | 1478-6435 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2013 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | 01-08-2013 |
| Cilt / Sayı / Sayfa | 93 / 24 / 3260–3277 | DOI | 10.1080/14786435.2013.806828 |
| Makale Linki | http://www.tandfonline.com/doi/abs/10.1080/14786435.2013.806828 | ||
| Özet |
| Self-consistent band calculations on four intermetallic compounds of the CsCl structure are presented. The calculations were performed employing the self-consistent ultrasoft pseudopotential method based on the density functional theory, within the local density approximation and the generalized gradient approximation. The calculations predicted that the equilibrium lattice constants are in excellent agreement with the experiment for CoAl and are 1% smaller than experimental values for CoBe, CoSc and CoZr, respectively. In the present study, ordered CoAl do not show any magnetic moment, whereas the other three compounds have moderate magnetic moments of about 0.2 and 0.7 Bohr magnetons (μB ) per atom. The elastic constants are calculated using two approaches, the energy-strain method and the use of phonon dispersion curves. The values obtained from the two methods are in reasonable … |
| Anahtar Kelimeler |
| density-functional theory | ductility | elastic constants | intermetallic alloys | vibrational properties |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 20 |
| Scopus | 2 |
| Web of Science | 14 |