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Effect of Layered Atomic Ordering on the Magnetic Properties of Fe2Ni-Based Heusler Alloys: Insights from Ab Initio Simulations

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Abstract

The structural and magnetic properties as well as the phase stability of Fe2NiZ (Z = Al, Ga, In, Sn) Heusler alloys are theoretically investigated and discussed in terms of the crystal structures with complex atomic ordering, in which a high magnetocrystalline anisotropy energy (MAE) is expected. For all compounds under study, the pseudocubic structure with alternating layers of Fe and Ni atoms exhibiting a large uniaxial MAE is predicted to be a ground state. The highest MAE of 1.433 MJ/m3 is obtained for the Fe2NiSn compound, which is of the same order as of L10-FeNi.

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Acknowledgements

V.V.S. acknowledges the financial support from the Priority-2030 Program of NUST “MISiS” (grant No. K2-2022-022) (total energy calculations). V.D.B. acknowledge the Ministry of Science and Higher Education of the Russian Federation within the Russian State Assignment, under Contract 075-01493-23-00 (Eform and MAE calculations).

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Authors and Affiliations

  1. Chelyabinsk State University, Chelyabinsk, Russia, 454001

    V. V. Sokolovskiy & V. D. Buchelnikov

  2. National University of Science and Technology “MISIS”, Moscow, Russia, 119049

    V. V. Sokolovskiy

  3. University of Duisburg-Essen, 47057, Duisburg, Germany

    O. N. Miroshkina & M. E. Gruner

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  1. V. V. Sokolovskiy
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  2. O. N. Miroshkina
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  3. V. D. Buchelnikov
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  4. M. E. Gruner
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Correspondence to V. V. Sokolovskiy.

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This article is an invited submission to Shape Memory and Superelasticity selected from presentations at the 12th European Symposium on Martensitic Transformations (ESOMAT 2022) held September 5–9, 2022 at Hacettepe University, Beytepe Campus, Ankara, Turkey and has been expanded from the original presentation. The issue was organized by Prof. Dr. Benat Koҫkar, Hacettepe University.

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Sokolovskiy, V.V., Miroshkina, O.N., Buchelnikov, V.D. et al. Effect of Layered Atomic Ordering on the Magnetic Properties of Fe2Ni-Based Heusler Alloys: Insights from Ab Initio Simulations. Shap. Mem. Superelasticity 9, 420–426 (2023). https://doi.org/10.1007/s40830-023-00451-z

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  • DOI: https://doi.org/10.1007/s40830-023-00451-z

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