Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn)

İYİGÖR, AHMET; Al, Selgin; Arıkan, Nihat

doi:10.1016/j.cplett.2022.140052

Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn)

Yazarlar
Ahmet İYİGÖR Kurum Bilgileri Teknik Bilimler Meslek Yüksekokulu Makine ve Metal Teknolojileri Makine Pr. Özgeçmiş Sayfası İletişim Bilgileri: (386)280-4879 Kırşehir Ahi Evran Üniversitesi, Türkiye
Selgin Al İzmir Demokrasi Üniversitesi, Türkiye
Nihat Arıkan Osmaniye Korkut Ata Üniversitesi, Türkiye

Özet

This study focuses on the detailed investigation of full-Heusler AlXIr2 (X = Co, Cr, Cu, Fe and Zn) alloys. A first -principal plane-wave pseudopotential method based on density functional theory is adopted. The quantum -espresso package combined with the generalized gradient approach is used to reveal the structural, electronic, magnetic, mechanical and lattice dynamic properties of full-Heusler AlXIr2 (X = Co, Cr, Cu, Fe and Zn) alloys. The elastic constants are used to determine elastic stabilities of alloys based on Born criteria. The analysis showed that all alloys are elastically stable. Further detailed analysis has been carried out to reveal mechanical properties. It is found that all alloys are ductile and anisotropic. The electronic band structures are also obtained. All alloys except for AlCrIr2 are found to be metallic. AlCrIr2 has half-metallic nature. In addition, AlCrIr2, AlFeIr2 and AlCoIr2 has shown magnetic properties. The phonon spectra and density of states are investigated to examine dynamical stability. It is seen that all alloys exhibit dynamical stability due to having positive phonon frequencies.

Anahtar Kelimeler

Full-Heusler | Dynamical stability | Phonon | Mechanic properties

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı	CHEMICAL PHYSICS LETTERS
Dergi ISSN	0009-2614
Dergi Tarandığı Indeksler	SCI-Expanded
Dergi Grubu	Q2
Makale Dili	Türkçe
Basım Tarihi	11-2022
Cilt No	806
Sayı	1
Doi Numarası	10.1016/j.cplett.2022.140052
Makale Linki	http://dx.doi.org/10.1016/j.cplett.2022.140052

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
WoS	17
SCOPUS	21
Google Scholar	25

Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn)

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Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn)

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