| Autor: |
Egorov, Aleksei, Subramanyam, Aparna P. A., Yuan, Ziyi, Drautz, Ralf, Hammerschmidt, Thomas |
| Rok vydání: |
2022 |
| Předmět: |
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| Zdroj: |
Phys. Rev. Materials 7 (2023) 044403 |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1103/PhysRevMaterials.7.044403 |
| Popis: |
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 non-magnetic 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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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