Abstract
Bu çalışmada (GGA) genelleştirilmiş gradiyent yaklaşımına dayanarak Ni2FeAl alaşımının bazı yapısal ve elastik özelliklerini düzlem dalga – pseudopotansiyel ve Yoğunluk Fonksiyonel Teorisine (DFT) dayanan VASP 5.2 kaynak kodu kullanılarak hesaplandı. Tam Heusler alaşımları X2YZ kimyasal yapısında L21 formunda kristalleşen uzay grubuna (grup no:225) dâhildir. Ni2FeAl alaşımının bu çalışmada yapısal ve mekanik özellikleri incelendi. Alaşımın örgü parametresi(a), elastik sabitleri(Cij), Young Modülü(Y), Bulk Modülü(B), Shear Modülü(G), Poisson Oranı() ve Zener Anizotropi Faktörü hesaplandı. Hesaplanan verilerden bu alaşımın mekanik özelliklerini temsil eden bazı sabitler belirlendi ve diğer mevcut teorik-deneysel verilerle karşılaştırıldı.
Anahtar Kelimeler: Ni2FeAl, DFT, VASP 5.2, Tam Heusler Alaşımları, Elastik Sabitleri(Cij)
References
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- H. C. Kandpal, G. H. Fecher, H. Gerhard, and C. Felser,(2007) Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds Journal of Physics D: Applied Physics 40, 6, 1507 .
- J. P. Perdew, S. Burke, and M. Ernzerhof (1996). Generalized Gradient Approximation Made Simple physical review letters 77, 3865 .
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- P. Hohenberg and W. Kohn, (1964). Inhomogeneous Electron Gas Physical Review 136, B864
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- W. Lin and A. Freeman, (1992) Cohesive properties and electronic structure of Heusler L21 compounds Ni2XAl (X=Ti, V, Zr, Nb, Hf, and Ta) Physical Review B 45, 61
- Y. Qawasmesh and B. Hamad,(2012) Investigation of the structural, electronic, and magnetic properties of Ni-based Heusler alloys from first principles Journal of Applied Physics 111, 3, 033905
- Z. H. Liu, M. Zhang, Y. T. Cui, Y. Q. Zhou, W. H. Wang, G. H. Wu, X. X. Zhang, and G. Xiao,(2003) Martensitic transformation and shape memory effect in ferromagnetic Heusler alloy Ni2FeGa Applied physics letters 82, 424 - 426.
Abstract
References
- E. Z. Da Silva, O. Jepsen, and O. K. Andersen, (1988) Electronic properties of Ni-based Heusler alloys Solid State Commun. 67, 13
- H. C. Kandpal, G. H. Fecher, H. Gerhard, and C. Felser,(2007) Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds Journal of Physics D: Applied Physics 40, 6, 1507 .
- J. P. Perdew, S. Burke, and M. Ernzerhof (1996). Generalized Gradient Approximation Made Simple physical review letters 77, 3865 .
- G. Kresse and J. Hafner (1993). Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 47:558
- P. Hohenberg and W. Kohn, (1964). Inhomogeneous Electron Gas Physical Review 136, B864
- W. Kohn and L. J. Sham, (1965). Self-Consistent Equations Including Exchange and Correlation Effects Physical Review. 140,A1133
- W. Lin and A. Freeman, (1992) Cohesive properties and electronic structure of Heusler L21 compounds Ni2XAl (X=Ti, V, Zr, Nb, Hf, and Ta) Physical Review B 45, 61
- Y. Qawasmesh and B. Hamad,(2012) Investigation of the structural, electronic, and magnetic properties of Ni-based Heusler alloys from first principles Journal of Applied Physics 111, 3, 033905
- Z. H. Liu, M. Zhang, Y. T. Cui, Y. Q. Zhou, W. H. Wang, G. H. Wu, X. X. Zhang, and G. Xiao,(2003) Martensitic transformation and shape memory effect in ferromagnetic Heusler alloy Ni2FeGa Applied physics letters 82, 424 - 426.
Details
| Journal Section | Research Paper |
|---|---|
| Authors | |
| Publication Date | August 15, 2016 |
| Published in Issue | Year 2016 Volume: 7 Issue: Özel (Special) 1 |