ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Magnetic bond-order potential for iron-cobalt alloys

A. Egorov, A. Subramanyam, Z. Yuan, R. Drautz, T. Hammerschmidt.

Physical Review Materials, American Physical Society (APS),, 7, 044403, (2023)

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

Keyword(s): iron; cobalt; bond-order potential; magnetism
Cite as: https://doi.org/10.1103/PhysRevMaterials.7.044403
DOI: 10.1103/physrevmaterials.7.044403
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