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MM: Fachverband Metall- und Materialphysik

MM 30: Poster Session II

MM 30.31: Poster

Dienstag, 17. März 2020, 18:15–20:00, P4

Development of an analytic bond-order potential for Fe-Co — •Aleksei Egorov, Aparna Subramanyam, Thomas Hammerschmidt, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Germany

The growing demand for soft magnets and the potential for magnetic topological structures continue to draw attention to Iron-Cobalt (Fe-Co) alloys. The description of the magnetic degrees of freedom for the calculation of the phase diagram and microstructural properties are still a challenge for atomistic simulations. Quantum-mechanical approaches capture the details of the magnetic interactions, but are typically too computationally expensive for large scale simulations or extensive sampling of spin space at finite temperature. The computationally less demanding classical approaches usually cannot provide a reliable description of the influence of magnetism. Here we report the development of an analytic bond-order potential (BOP) for Fe-Co that provides a robust description of magnetism in large-scale simulations.We parameterize the analytic BOP with reference data obtained by density functional theory (DFT) calculations using two parameterization strategies: i) chemical morphing of an existing BOP for Co towards Fe by varying the band filling and ii) successive parameterization of the BOP parameters starting from DFT-based Hamitlonian matrix elements. We use the obtained BOP models to study the band filling trends of structural stability and the volume dependence of the magnetic moment. The results are compared to the available experimental and DFT data and analyzed with canonical band theory.