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Journals / Journal of Scientific Reports-A / 2023 / Sayı: 053

ANALYSIS OF TiFe INTERMETALLIC COMPOUND BY DFT

Emre TAŞ
İlknur KARS DURUKAN
Yasemin ÇİFTCİ
Pages
118–130
Publication Date
2023-06-30
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Generally, our obtained results are comparable with literature values.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The structural, mechanical, anisotropy, and optical properties of the TiFe compound, which is the effective hydrogen storage material, were analyzed using the DFT method with the CASTEP program.
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Key Findings & Data:Anisotropy properties were examined in 2D and 3D with the EIAM code.
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Conclusion & Impact:Generally, our obtained results are comparable with literature values.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:anisotropy · hard material · brittle

Abstract

The structural, mechanical, anisotropy, and optical properties of the TiFe compound, which is the effective hydrogen storage material, were analyzed using the DFT method with the CASTEP program. The elastic constants of the cubic system, which have been determined by the stress-strain method, are stable according to the Born stability criteria. According to the mechanical properties, the compound was brittle and hard. Anisotropy properties were examined in 2D and 3D with the EIAM code. Finally, the optical properties using the complex dielectric function based on the electronic structure of TiFe; parameters such as dielectric constants, reflectivity, extinction coefficient, refractive index, and loss function were examined in the range of 0-50 eV. Generally, our obtained results are comparable with literature values.

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Cite This Article

TAŞ, E., DURUKAN, İ. K., ÇİFTCİ, Y. (2023). ANALYSIS OF TiFe INTERMETALLIC COMPOUND BY DFT. Journal of Scientific Reports-A, Sayı: 053, 118–130. https://ajindex.com/articles/947435

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References (12)

  1. Niaz, S., Manzoor, T., Pandith, A.H. (2015). Hydrogen storage: Materials, methods and perspectives. Renewable and Sustainable Energy Reviews, 50, 457-469
  2. Nazir, G., Tariq, S., Mahmood, Q., Saad, S., Mahmood, A., Tariq, S. (2018). Under Pressure DFT Investigations on Optical and Electronic Properties of Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO 3. Acta Physica Polonica A, 133, 105-113
  3. Vezirolu, T.N., Barbir, F. (1992). Hydrogen: the wonder fuel. International Journal of Hydrogen Energy, 17(6), 391-404
  4. Andreas, Z. (2004). Hydrogen storage methods. Published online, 91, 157-172
  5. Graetz, J. (2009). New approaches to hydrogen storage. Chemical Society Reviews, 38(1), 73-82
  6. Collins, D.J., Zhou, H.C. (2007). Hydrogen storage in metal – organic frameworks. Journal of Materials Chemistry, 17(30), 3154-3160
  7. Long, J.R., Murray, L.J., Dinca, M. (2009). Hydrogen storage in metal – organic frameworks. Chemical Society Reviews, 38(5), 1294-1314
  8. Kaneno, Y., Takasugi, T. (2003). Effects of microstructure and environment on room-temperature tensile properties of B2-type polycrystalline CoTi intermetallic compound. Journal of materials science, 38, 869-876
  9. Guo, Q., Kleppa, O.J. (1998). Standard enthalpies of formation of some alloys formed between group IV elements and group VIII elements, determined by high-temperature direct synthesis calorimetry II. Alloys of (Ti, Zr, Hf) with (Co, Ni). Journal of Alloys and Compounds, 269, 181-186
  10. Pawar, H., Shugani, M., Aynyas, M., Sanyal, S.P. (2019). Electronic structural, lattice dynamics and superconducting properties of tife intermetallic compound: A first-principles study. AIP Conference Proceedings, 2115, 030336
  11. Edalati, K., Matsuda, J., Arita, M., Daio, T., Akiba, E., Horita, Z. (2013). Mechanism of activation of TiFe intermetallics for hydrogen storage by severe plastic deformation using high-pressure torsion. Applied Physics Letters, 103, 143902
  12. Ko, W.S., Park, K.B., Park, H.K. (2021). Density functional theory study on the role of ternary alloying elements in TiFe-based hydrogen storage alloys. Journal of Materials Science & Technology, 92, 148-158. [13] Ćirić, K.D., Kocjan, A., Gradišek, A., Koteski, V.J., Kalijadis, A.M., Ivanovski, V.N., Laušević, Z.V., Stojić, D.L. (2012). A study on crystal structure, bonding and hydriding properties of Ti–Fe–Ni intermetallics – Behind substitution of iron by nickel. İnternational journal o