Dynamic Simulation of the Energy Spectrum of Phonons in the Magnetic BCC Iron
Keywords:computer modelling, interatomic potential, spin dynamics, bcc iron, spin-lattice coupling, phonon spectrum, magnons
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.
How to Cite
LicenseCopyright (c) 2022 Proceedings of the Bulgarian Academy of Sciences
Copyright (c) 2022 Proceedings of the Bulgarian Academy of Sciences
Copyright is subject to the protection of the Bulgarian Copyright and Associated Rights Act. The copyright holder of all articles on this site is Proceedings of the Bulgarian Academy of Sciences. If you want to reuse any part of the content, please, contact us.