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Vibrational and magnetic signatures of extended defects in Fe

Author

Listed:
  • Robert Meyer

    (Physics Department, University Kaiserslautern
    Research Center OPTIMAS, University Kaiserslautern)

  • Andreas Mutter

    (Physics Department, University Kaiserslautern
    Research Center OPTIMAS, University Kaiserslautern)

  • Philipp Umstätter

    (Physics Department, University Kaiserslautern
    Research Center OPTIMAS, University Kaiserslautern)

  • Volker Schünemann

    (Physics Department, University Kaiserslautern)

  • Tilmann Beck

    (University Kaiserslautern)

  • Marek Smaga

    (University Kaiserslautern)

  • Herbert M. Urbassek

    (Physics Department, University Kaiserslautern
    Research Center OPTIMAS, University Kaiserslautern)

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. Graphical abstract

Suggested Citation

  • Robert Meyer & Andreas Mutter & Philipp Umstätter & Volker Schünemann & Tilmann Beck & Marek Smaga & Herbert M. Urbassek, 2020. "Vibrational and magnetic signatures of extended defects in Fe," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 93(6), pages 1-11, June.
    • Handle: RePEc:spr:eurphb:v:93:y:2020:i:6:d:10.1140_epjb_e2020-10111-9
    DOI: 10.1140/epjb/e2020-10111-9
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    Keywords

    Solid State and Materials;

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