Vibrational and magnetic signatures of extended defects in Fe
Physics Department, University Kaiserslautern,
2 Research Center OPTIMAS, University Kaiserslautern, Erwin-Schrödinger-Straße, 67663 Kaiserslautern, Germany
3 Department of Mechanical and Process Engineering, University Kaiserslautern, Erwin-Schrödinger-Straße, 67663 Kaiserslautern, Germany
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Received in final form: 5 May 2020
Published online: 22 June 2020
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.
Key words: Solid State and Materials
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