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Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga and Ge) from density functional theory      
Yazarlar
Doç. Dr. Ahmet İYİGÖR Doç. Dr. Ahmet İYİGÖR
Kırşehir Ahi Evran Üniversitesi, Türkiye
Şule Uğur
Gazi Üniversitesi, Türkiye
Özet
The structural, elastic and phonon properties of the quaternary CoFeCrZ (Z=Al, Si, Ga and Ge) Heusler alloys have been investigated using the generalized gradient approximation method within density functional theory. The ground-state properties, including, lattice constant and bulk modulus are in good agreement with the available theoretical and experimental data. The elastic constants C-ij are computed using the stress-strain technique. The calculated results indicate that CoFeCrZ (Z=Al, Si, Ga and Ge) alloys are ductile materials. Debye temperatures are predicted from calculated elastic constants. The phonon dispersion relations of CoFeCrZ (Z=Al, Si, Ga and Ge) alloys are calculated for the first time using the density functional theory and the direct method with 2x2x2 supercell.
Anahtar Kelimeler
ab initio calculation | elastic constants | quaternary Heusler alloys | phonon properties | 63.20.Dj | 62.20.Dc | 71.15.Mb
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı PHILOSOPHICAL MAGAZINE LETTERS
Dergi ISSN 0950-0839
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 11-2014
Cilt No 94
Sayı 11
Sayfalar 708 / 715
Doi Numarası 10.1080/09500839.2014.970239
Makale Linki http://www.tandfonline.com/doi/abs/10.1080/09500839.2014.970239