Dataset for "Mechanism of magnetization reversal in bulk and nanoparticles of magnetite"

This dataset contains a complete set of scripts for calculations of magnetization reversal in magnetite using the GNEB method as implemented in LAMMPS.

Directories:bulk ... calculations on bulk magnetitenp_3nm_Ferich ... 3nm cuboidal nanoparticle, Fe-rich surface terminationnp_3nm_Orich ... 3nm cuboidal nanoparticle, O-rich surface terminationnp_5nm_Ferich ... 5nm cuboidal nanoparticle, Fe-rich surface terminationnp_8nm_Ferich ... 8nm cuboidal nanoparticle, Fe-rich surface terminationnp_12nm_Ferich ... 12nm cuboidal nanoparticle, Fe-rich surface termination

The subdirectories Ksurf_0 and Ksurf_-13 contain calculations with different treatment of the magnetocrystalline anisotropy of surface atoms. In the former case, surface spin anisotropy is removed, while in the latter case it is the same as in the bulk. The interaction potential can be found in Fe-O.tersoff.zbl and the settings used for magnetic simulations in Fe3O4_magnetic.mod. Visualization were made in Ovito, for example by calling: ovito final.state.

The analysis of results can be obtained via Python scripts. The script in a given directory uses data in the same directory or subdirectories. Most of these Python scripts require the number of movable images as an argument. For example:

./get_energy_np_3nm.py 35./get_path_mcranico_3nm.py 35