Author:
Meyer Robert,Mutter Andreas,Umstätter Philipp,Schünemann Volker,Beck Tilmann,Smaga Marek,Urbassek Herbert M.
Abstract
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
Publisher
Springer Science and Business Media LLC
Subject
Condensed Matter Physics,Electronic, Optical and Magnetic Materials
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