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Vibrational and magnetic signatures of extended defects in Fe

The European Physical Journal B volume 93, Article number: 116 (2020) Cite this article

Abstract

Defects change the phonon spectrum and also the magnetic properties of bcc-Fe. Using molecular dynamics simulation, the influence of defects – vacancies, dislocations, and grain boundaries – on the phonon spectra and magnetic properties of bcc-Fe is determined. It is found that the main influence of defects consists in a decrease of the amplitude of the longitudinal peak, PL, at around 37 meV. While the change in phonon spectra shows only little dependence on the defect type, the quantitative decrease of PL is proportional to the defect concentration. Local magnetic moments can be determined from the local atomic volumes. Again, the changes in the magnetic moments of a defective crystal are linear in the defect concentrations. In addition, the change of the phonon density of states and the magnetic moments under homogeneous uniaxial strain are investigated.

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Authors and Affiliations

  1. Physics Department, University Kaiserslautern, Erwin-Schrödinger-Straße, 67663, Kaiserslautern, Germany

    Robert Meyer, Andreas Mutter, Philipp Umstätter, Volker Schünemann & Herbert M. Urbassek

  2. Research Center OPTIMAS, University Kaiserslautern, Erwin-Schrödinger-Straße, 67663, Kaiserslautern, Germany

    Robert Meyer, Andreas Mutter, Philipp Umstätter & Herbert M. Urbassek

  3. Department of Mechanical and Process Engineering, University Kaiserslautern, Erwin-Schrödinger-Straße, 67663, Kaiserslautern, Germany

    Tilmann Beck & Marek Smaga

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  1. Robert Meyer
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Correspondence to Herbert M. Urbassek.

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Meyer, R., Mutter, A., Umstätter, P. et al. Vibrational and magnetic signatures of extended defects in Fe. Eur. Phys. J. B 93, 116 (2020). https://doi.org/10.1140/epjb/e2020-10111-9

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Keywords

  • Solid State and Materials