ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Atomistic simulations of the iron - chromium system

Date: 05.08.2019
Place: The 4th International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics of Materials (ISAM4), Erlangen, Germany

Matous Mrovec
Sergei Starikov
Ralf Drautz

The Fe-Cr system is technologically important for various steel applications. Numerous studies have shown that structural, mechanical and thermodynamic properties of this system are largely governed by magnetic interactions. A thorough understanding of this interplay therefore requires employment of robust atomic-scale models that can provide accurate descriptions of the electronic structure and magnetic phenomena. Here we report on the development of two distinct models of interatomic interactions: (i) a magnetic bond-order potential (BOP) that is based on the tight-binding approximation to the electronic structure, and (ii) a classical interatomic potential that does not treat the magnetic interactions explicitly. Both models are computationally efficient and can be applied in studies of complex atomic configurations, such as extended structural and compositional defects. We will present a detailed validation of the two models, analyze the importance of magnetic contributions and compare the predictions of the models in atomistic studies of extended defects such as dislocations, grain boundaries and interfaces.

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