Dynamic Simulation of the Energy Spectrum of Phonons in the Magnetic BCC Iron

Authors

  • Elena L. Angelova Institute of Solid State Physics, Bulgarian Academy of Sciences
  • Hassan Chamati Institute of Solid State Physics, Bulgarian Academy of Sciences

DOI:

https://doi.org/10.7546/CRABS.2022.02.04

Keywords:

computer modelling, interatomic potential, spin dynamics, bcc iron, spin-lattice coupling, phonon spectrum, magnons

Abstract

We used the symplectic and scalable algorithm for spin lattice dynamics embedded in LAMMPS to model the coupled relaxation processes of the spin and lattice subsystems to investigate the phonon dispersion of bcc Fe at T = 300 K. The atomic interactions were modelled via three semi-empirical many-body potentials within the embedded atom method, while the distance-dependent spin coupling relied on the Heisenberg-type Hamiltonian. In the state of mutual equilibrium of the spin and atom ensembles, we have calculated the dynamical matrix and the phonon spectra in bcc iron. We found that for a small to moderate wavevector absolute values, the phonon dispersion curves agree well with the experimental results obtained from inelastic neutron scattering, while discrepancies between theory and experiment were observed for larger wavevector values, particularly near the zone boundaries. Moreover, the impact of magnons on the phonon spectra is pronounced for all employed potentials.

Author Biographies

Elena L. Angelova, Institute of Solid State Physics, Bulgarian Academy of Sciences

Institute of Solid State Physics, Bulgarian Academy of Sciences
72 Tsarigradsko Chaussee Blvd 1784 Sofia, Bulgaria
e-mail: angelova@issp.bas.bg

Hassan Chamati, Institute of Solid State Physics, Bulgarian Academy of Sciences

Institute of Solid State Physics, Bulgarian Academy of Sciences
72 Tsarigradsko Chaussee Blvd 1784 Sofia, Bulgaria
e-mail: chamati@issp.bas.bg

Downloads

Published

02-03-2022

How to Cite

[1]
E. Angelova and H. Chamati, “Dynamic Simulation of the Energy Spectrum of Phonons in the Magnetic BCC Iron”, C. R. Acad. Bulg. Sci. , vol. 75, no. 2, pp. 197–206, Mar. 2022.

Issue

Section

Physics