Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X&nbsp;=&nbsp;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 (3)

Prof. Dr. Ahmet İYİGÖR Kırşehir Ahi Evran Üniversitesi, Türkiye

Selgin Al
Izmir Democracy University, Türkiye

Nihat Arıkan
Osmaniye Korkut Ata University, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Chemical Physics Letters (Q2)
Dergi ISSN	0009-2614 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	Türkçe	Basım Tarihi	11-2022
Cilt / Sayı / Sayfa	806 / 1 / –	DOI	10.1016/j.cplett.2022.140052
Makale Linki	http://dx.doi.org/10.1016/j.cplett.2022.140052

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

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
WoS	22
SCOPUS	25
Google Scholar	28

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

Dergi Adı	CHEMICAL PHYSICS LETTERS
Yayıncı	Elsevier B.V.
Açık Erişim	Hayır
ISSN	0009-2614
E-ISSN	1873-4448
CiteScore	5,9
SJR	0,546
SNIP	0,687

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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