Theoretical Investigation of Elastic, Electronic, Structural and Thermodynamic Properties of Bi2FeNi Alloy in Full Heusler Structure

Erol Albayrak; Fikri Erdem Şeşen

Makale detayları

Theoretical Investigation of Elastic, Electronic, Structural and Thermodynamic Properties of Bi2FeNi Alloy in Full Heusler Structure

Yazarlar:

Erol Albayrak | Fikri Erdem Şeşen

Yayıncı:

Kirikkale University

Ana Başlıklar:

Electronic | Optics and Magnetic Materials | Computational Material Sciences

Dergi:

International Journal of Engineering Research and Development Vol.16 Issue 2, pp.564-572

Belge Tipi:

Makale

Yayın Tarihi:

6/2024

Belge Dili:

Türkçe

Document ID (Org No.):

2001314838

pISSN:

1308-5506

Anahtar kelimeler:

Özet:

 Heusler alloys, whose spintronic and magnetoelectronic properties are of great interest, are primarily studied as toric alloys due to the time-consuming and costly synthesis. Alloys with the XY2Z form are called Full Heusler alloys. Bi2FeNi alloy is also a full Heusler alloy and in this study the structural, magnetic, electronic and elastic properties of the alloy have been investigated theoretically using the density functional theory approach DFT. No experimental or theoretical studies on FeBi2Ni alloy have been reported in the literature so far. In this study, the mechanical and electronic properties of FeBi2Ni alloy are investigated with the aim of understanding their usability in spintronic and magnetoelectronic device applications. The calculated optimized lattice constant of the alloy was obtained as 6.78925 Å using the Quantum Espresso package program and the electronic band graphs of the alloy were plotted. Thanks to these graphs, the conductivity, magnetization and the type of interatomic bonds of the alloy were investigated. As a result of these investigations, Bi2FeNi ternary alloy with full Heusler structure is considered to have metallic conductive and magnetic properties. The elastic constants C11, C12, C44 of the alloy were calculated and it was found that the alloy is mechanically stable according to Born stability criteria. Quantities such as Young modulus and Bulk modulus, which allow us to make predictions about the alloy, were calculated and it was understood that the alloy has a ductile structure, is compressible and shows anisotropic behavior. In the light of this information, it is thought that the alloy can be used in spintronic and magnetoelectronic applications.

 Heusler alloys, whose spintronic and magnetoelectronic properties are of great interest, are primarily studied as toric alloys due to the time-consuming and costly synthesis. Alloys with the XY2Z form are called Full Heusler alloys. Bi2FeNi alloy is also a full Heusler alloy and in this study the structural, magnetic, electronic and elastic properties of the alloy have been investigated theoretically using the density functional theory approach DFT. No experimental or theoretical studies on FeBi2Ni alloy have been reported in the literature so far. In this study, the mechanical and electronic properties of FeBi2Ni alloy are investigated with the aim of understanding their usability in spintronic and magnetoelectronic device applications. The calculated optimized lattice constant of the alloy was obtained as 6.78925 Å using the Quantum Espresso package program and the electronic band graphs of the alloy were plotted. Thanks to these graphs, the conductivity, magnetization and the type of interatomic bonds of the alloy were investigated. As a result of these investigations, Bi2FeNi ternary alloy with full Heusler structure is considered to have metallic conductive and magnetic properties. The elastic constants C11, C12, C44 of the alloy were calculated and it was found that the alloy is mechanically stable according to Born stability criteria. Quantities such as Young modulus and Bulk modulus, which allow us to make predictions about the alloy, were calculated and it was understood that the alloy has a ductile structure, is compressible and shows anisotropic behavior. In the light of this information, it is thought that the alloy can be used in spintronic and magnetoelectronic applications.

 Heusler alloys, whose spintronic and magnetoelectronic properties are of great interest, are primarily studied as toric alloys due to the time-consuming and costly synthesis. Alloys with the XY2Z form are called Full Heusler alloys. Bi2FeNi alloy is also a full Heusler alloy and in this study the structural, magnetic, electronic and elastic properties of the alloy have been investigated theoretically using the density functional theory approach DFT. No experimental or theoretical studies on FeBi2Ni alloy have been reported in the literature so far. In this study, the mechanical and electronic properties of FeBi2Ni alloy are investigated with the aim of understanding their usability in spintronic and magnetoelectronic device applications. The calculated optimized lattice constant of the alloy was obtained as 6.78925 Å using the Quantum Espresso package program and the electronic band graphs of the alloy were plotted. Thanks to these graphs, the conductivity, magnetization and the type of interatomic bonds of the alloy were investigated. As a result of these investigations, Bi2FeNi ternary alloy with full Heusler structure is considered to have metallic conductive and magnetic properties. The elastic constants C11, C12, C44 of the alloy were calculated and it was found that the alloy is mechanically stable according to Born stability criteria. Quantities such as Young modulus and Bulk modulus, which allow us to make predictions about the alloy, were calculated and it was understood that the alloy has a ductile structure, is compressible and shows anisotropic behavior. In the light of this information, it is thought that the alloy can be used in spintronic and magnetoelectronic applications.

 Spintronik ve manyetoelektronik özellikleri oldukça ilgi gören Heusler alaşımlar sentezlerinin zaman alması ve maliyetli olması yüzünden öncelikle torik olarak çalışılmaktadırlar. XY2Z formuna sahip alaşımlar Full Heusler alaşımlar olarak adlandırılmaktadır. Bi2FeNi alaşımı da Full Heusler yapıda bir alaşım olup bu çalışmada alaşıma ait yapısal, manyetik, elektronik ve elastik özellikler yoğunluk fonksiyonel teorisi yaklaşımı DFT kullanılarak teorik olarak incelenmiştir. FeBi2Ni alaşımı ile alakalı bugüne kadar literatürde herhangi bir deneysel ya da teorik çalışma rapor edilmemiştir. Bu çalışmada FeBi2Ni alaşımnın mekanik ve elektronik özellikleri spintronik ve manyetoelektronik cihaz uygulamalarında kullanılabilirliklerinin anlaşılması amaçlanarak incelenmiştir. Alaşıma ait hesaplanan optimize edilmiş örgü sabiti Quantum Espresso paket programı kullanılarak 6,78925 Å olarak elde edildi, alaşımın elektronik bant grafikleri çizdirildi. Bu grafikler sayesinde alaşıma ait iletkenlik, manyetizasyon ve atomlar arası bağların türü incelenmiştir. Bu incelemeler sonucunda Full Heusler yapıdaki Bi2FeNi üçlü alaşımının metalik iletken ve manyetik özelliklere sahip olduğu düşünülmektedir. Alaşıma ait elastik sabitleri C11, C12, C44 hesaplanarak alaşımın Born kararlılık kriterlerine göre mekanik olarak kararlı olduğu anlaşıldı. Young modülü, Bulk modülü gibi alaşıma ait tahminler yapmamızı sağlayan nicelikler hesap edilerek alaşımın sünek bir yapıya sahip olduğu, sıkışabilir olduğu ve anizotropik davranış gösterdiği anlaşıldı. Bu bilgiler ışığında alaşımın spintronik ve manyetoelektronik uygulamalarda kullanılabileceği düşünülmektedir.

Makale detayları

Theoretical Investigation of Elastic, Electronic, Structural and Thermodynamic Properties of Bi2FeNi Alloy in Full Heusler Structure

Yazarlar:

Erol Albayrak | Fikri Erdem Şeşen

Yayıncı:

Kirikkale University

Ana Başlıklar:

Electronic | Optics and Magnetic Materials | Computational Material Sciences

Dergi:

International Journal of Engineering Research and Development Vol.16 Issue 2, pp.564-572

Belge Tipi:

Makale

Yayın Tarihi:

6/2024

Belge Dili:

Türkçe

Document ID (Org No.):

2001314838

pISSN:

1308-5506

Spintronic

Full Heusler alloys

Structural propertiesSpintronik

Full Heusler alaşımlar

Yapısal özellikler

Sayı

Makale detayları

Theoretical Investigation of Elastic, Electronic, Structural and Thermodynamic Properties of Bi2FeNi Alloy in Full Heusler Structure

Yazarlar: Erol Albayrak | Fikri Erdem Şeşen

Yayıncı: Kirikkale University

Ana Başlıklar: Electronic | Optics and Magnetic Materials | Computational Material Sciences

Dergi: International Journal of Engineering Research and Development Vol.16 Issue 2, pp.564-572

Belge Tipi: Makale

Yayın Tarihi: 6/2024

Belge Dili: Türkçe

Document ID (Org No.): 2001314838

pISSN: 1308-5506

Spintronic

Full Heusler alloys

Structural propertiesSpintronik

Full Heusler alaşımlar

Yapısal özellikler

Sayı

Yazarlar:

Erol Albayrak | Fikri Erdem Şeşen

Yayıncı:

Kirikkale University

Ana Başlıklar:

Electronic | Optics and Magnetic Materials | Computational Material Sciences

Dergi:

International Journal of Engineering Research and Development Vol.16 Issue 2, pp.564-572

Belge Tipi:

Makale

Yayın Tarihi:

6/2024

Belge Dili:

Türkçe

Document ID (Org No.):

2001314838

pISSN:

1308-5506