Magnetic bond-order potential for iron-cobalt alloys

• DOI: 10.1103/physrevmaterials.7.044403
• Publication Date: 2023-04-10T14:02:04Z
• Authors: Aleksei Egorov; Aparna P. A. Subr...; Ziyi Yuan; Ralf Drautz; Thomas Hammerschmidt
• Keywords: Magnetism; Atomic units

For large-scale atomistic simulations of magnetic materials, the interplay atomic and degrees freedom needs to be described with high computational efficiency. Here we present an analytic bond-order potential (BOP) for iron-cobalt, interatomic based on a coarse-grained description electronic structure. We fitted BOP parameters non-magnetic density functional theory (DFT) calculations Fe, Co, Fe-Co bulk phases. Our captures structure nonmagnetic It provides accurate predictions structural stability, elastic constants, phonons, point planar defects, transformations. also reproduces DFT-predicted sequence stable ordered phases peculiar stabilization B2 against disordered by magnetism. is suitable thousands millions atoms.