Computational Investigation on the Structural, Electronic and Magnetic Properties of Si-Doped L10 FeNi Alloy for Clean Energy

  • Zineb Zine aLABTHOP Laborator, Faculty of Exact Sciences, University of El-Oued, El-Oued, Algeria; Department of physics, Faculty of Exact Sciences, University of El-Oued, El-Oued, Algeria https://orcid.org/0000-0001-8961-6220
  • Nassima Meftah Department of physics, Faculty of Exact Sciences, University of El-Oued, El-Oued, Algeria https://orcid.org/0000-0001-7646-8572
DOI: https://doi.org/10.26565/2312-4334-2024-3-44
Keywords: Ordered L10-FeNi, Density functional theory, Rare-earth free magnets, Substitutional defects

Abstract

For the first time, this study conducts a computational analysis by employing density functional theory (DFT) to investigate the effects of silicon doping as substitutional defects on the structural, electronic, and magnetic characteristics of the L10-FeNi alloy. The aim of this study was to explore the potential applications of Si-doped FeNi compounds as alternatives to rare-earth permanent magnets. For this, we have performed full potential calculations of L10-FeNi with substitutional Si-doping within a generalized gradient approximation. Two types of substitutional Si-doping (ONi/OFe) in the Ni/Fe site of the parent alloy have been investigated. The computed formation energy (Ef) indicates that the incorporation of silicon defects increases the structural stability of tetragonally distorted L10-FeNi. Moreover, our findings demonstrate that the FeNi:Si(ONi) in the L10-structure has a stable saturation magnetization (Ms), whereas the FeNi:Si (OFe) has a small reduction in Ms. Therefore, Si-substituted FeNi alloys can be tuned to become a good candidate for permanents magnets.    

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Published
2024-09-02
Cited
How to Cite
Zine, Z., & Meftah, N. (2024). Computational Investigation on the Structural, Electronic and Magnetic Properties of Si-Doped L10 FeNi Alloy for Clean Energy. East European Journal of Physics, (3), 369-374. https://doi.org/10.26565/2312-4334-2024-3-44
Issue
No. 3 (2024): East European Journal of Physics
Section
Original Papers

Copyright (c) 2024 Zineb Zine, Nassima Meftah

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