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Atomic displacements and short-range order in the FeSi soft magnetic alloy: Experiment and ab initio calculations

  • Magnetism and Ferroelectricity
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Abstract

In order to determine the mechanism responsible for the formation of short-range order in dilute FeSi solid solutions, the chemical bonding, atomic displacements near the metalloid, and the enthalpy of silicon dissolution in iron have been studied within density functional theory. It is found that the directed character of the Si-Fe chemical bond formed upon the p-d hybridization brings about an anisotropy in atomic displacements near silicon atoms. Calculations of the Si-Si effective pairwise interaction energy offer an explanation for the observed features in short-range order in FeSi and suggest that ferromagnetic bcc Fe does not have a tendency toward Si atom clusterization. The mechanism of formation of the anisotropy induced by application of an external load or a magnetic field is discussed.

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Authors and Affiliations

  1. Institute of Metal Physics, Ural Division, Russian Academy of Sciences, ul. S. Kovalevskoĭ 18, Yekaterinburg, 620041, Russia

    A. R. Kuznetsov, Yu. N. Gornostyrev, N. V. Ershov & V. A. Lukshina

  2. Konstantinov Petersburg Nuclear Physics Institute, Russian Academy of Sciences, Gatchina, Leningrad oblast, 188300, Russia

    Yu. P. Chernenkov & V. I. Fedorov

Authors
  1. A. R. Kuznetsov
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  2. Yu. N. Gornostyrev
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  3. N. V. Ershov
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  4. V. A. Lukshina
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  5. Yu. P. Chernenkov
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  6. V. I. Fedorov
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Correspondence to A. R. Kuznetsov.

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Original Russian Text © A.R. Kuznetsov, Yu.N. Gornostyrev, N.V. Ershov, V.A. Lukshina, Yu.P. Chernenkov, V.I. Fedorov, 2007, published in Fizika Tverdogo Tela, 2007, Vol. 49, No. 12, pp. 2184–2191.

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Kuznetsov, A.R., Gornostyrev, Y.N., Ershov, N.V. et al. Atomic displacements and short-range order in the FeSi soft magnetic alloy: Experiment and ab initio calculations. Phys. Solid State 49, 2290–2297 (2007). https://doi.org/10.1134/S1063783407120128

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  • DOI: https://doi.org/10.1134/S1063783407120128

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