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Magnetic bond-order potential for iron-cobalt alloys

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

Physical Review Materials, 7, 044403, (2023)

DOI: 10.1103/physrevmaterials.7.044403

Download: BibTEX

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.

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{"type":"article", "name":"a.egorov20234", "author":"A. Egorov and A. Subramanyam and Z. Yuan and R. Drautz and T. Hammerschmidt", "title":"Magnetic bondorder potential for ironcobalt alloys", "journal":"Physical Review Materials", "volume":"7", "OPTnumber":"", "OPTmonth":"4", "year":"2023", "OPTpages":"044403", "OPTnote":"", "OPTkey":"iron; cobalt; bond-order potential; magnetism", "DOI":"10.1103/physrevmaterials.7.044403"}
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