Modelling & Simulation
Poster
Spin dynamics with analytic bond-order potentials
Ning Wang, ICAMS, Ruhr-Universität Bochum, Bochum, GermanyThomas Hammerschmidt, ICAMS, Ruhr-Universität Bochum, Bochum, Germany Jutta Rogal, ICAMS, Ruhr-Universität Bochum, Bochum, GermanyRalf Drautz, ICAMS, Ruhr-Universität Bochum, Bochum, GermanyTilmann Hickel, Max-Planck-Institut für Eisenforschung GmbH, Bochum, Germany Jörg Neugebauer, Max-Planck-Institut für Eisenforschung GmbH, Bochum, Germany
Dynamic simulations of many microscopic processes in magnetic materials require to account for magnetic excitations. We apply spin dynamics to simulate the trajectories of both, the atomic subsystem and the spin subsystem. The simulations are based on analytic bond-order potentials that provide total energies, atomic forces and magnetic torques in systems with non-collinear magnetism. In order to generate trajectories in micro-canonical ensembles, we apply Newton's equation of motion (EOM) for the atomic degrees of freedom and a semi-classical EOM for spin precession. For simulations in the canonical ensemble we use the Langevin EOM for both atomic and spin subsystems.