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Theoretical and experimental study of FeSi on magnetic and phase properties

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Abstract

In the present work, the structural, magnetic, and theoretical analysis of the Fe–Si alloy prepared by melting and heat-treated was performed. The ordered FeSi simple cubic (sc) phase was obtained by melting and heat treatment processes as determined by X-ray diffraction. The presence of the superstructure peak in the (312) crystalline direction confirms the high structural order reached. Using Mössbauer spectrometry (MS), a paramagnetic behavior with quadrupole splitting of SQ = 0.53 ± 0.02 mm/s was obtained. Although MS indicates paramagnetic behavior, vibrating sample magnetometry (VSM) showed ferromagnetic behavior with a coercive field of 25 Oe, associated with a small amount of Fe3Si segregations detected by scanning electron microscopy/energy dispersive spectrometry (SEM/EDS). Using density functional theory (DFT), the crystalline structures for the simple cubic (sc) Fe50Si50, face-centered cubic (fcc) Fe3Si, and body-centered cubic (bcc) Fe3Si crystalline structures were simulated. Electron total density values were calculated to perform energetic comparisons with magnetic behavior. The electronic structures and magnetic properties of the Fe–Si alloys in different stoichiometric configurations were calculated by CASTEP, which employed first principles DFT. The density of states (DOS) and band structures were calculated together with magnetic properties. The results showed that the high value of the polarization spin for the fcc and bcc structures is due to the contribution of the high amount of Fe atoms above the Si atoms, which is reflected in an increase in the magnetic moment and that their presence could explain the ferromagnetic behavior observed by VSM.

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Acknowledgements

The authors would like to thank CENM (Centro de Excelencia en Nuevos Materiales) and Universidad del Valle for their financial support through research project “Study of FeSi (sc) phase and electronic simulation by DFT”. R. Hernández Bravo and J.M González Carmona thanks to Dirección de Cátedras CONACyT for the financial support granted during the elaboration of this manuscript.

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Authors and Affiliations

  1. Departamento de Física, Universidad del Valle, A.A. 25360, Cali, Colombia

    J. F. Piamba, J. A. Tabares & G. A. Pérez Alcázar

  2. Facultad de Ciencias Naturales y Matemáticas, Universidad de Ibagué, Tolima, 730002, Ibagué, Colombia

    J. F. Piamba

  3. Grupo de Investigación “Recubrimientos Duros y Aplicaciones Industriales RDAI”, Facultad de Ingeniería, Universidad del Valle, A.A. 25360, Cali, Colombia

    C. Ortega & J. M. González Carmona

  4. CONACYT-Centro de Ingeniería y Desarrollo Industrial CIDESI, Av. Playa, Av Pie de la Cuesta No. 702, Desarrollo San Pablo, 76125, Santiago de Querétaro, Qro, Mexico

    C. Ortega, R. Hernández-Bravo, J. M. González Carmona & J. M. Alvarado-Orozco

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  1. J. F. Piamba
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Piamba, J.F., Ortega, C., Hernández-Bravo, R. et al. Theoretical and experimental study of FeSi on magnetic and phase properties. Appl. Phys. A 126, 849 (2020). https://doi.org/10.1007/s00339-020-04038-8

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