| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Interatomic Interaction Models for Magnetic Materials: Recent Advances |
| Tatiana S. Kostiuchenko1, Alexander V. Shapeev2, and Ivan S. Novikov1* |
1Emanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, Moscow, 119334, Russian Federation
2Independent investigator
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| Cite this article: |
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Tatiana S. Kostiuchenko, Alexander V. Shapeev, and Ivan S. Novikov 2024 Chin. Phys. Lett. 41 066101 |
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Abstract Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized density functional theory (DFT) served as the primary models for describing interatomic interactions in atomistic simulations of magnetic systems. Furthermore, in recent years, a new class of interatomic potentials known as magnetic machine-learning interatomic potentials (magnetic MLIPs) has emerged. These MLIPs combine the computational efficiency, in terms of CPU time, of empirical potentials with the accuracy of DFT calculations. In this review, our focus lies on providing a comprehensive summary of the interatomic interaction models developed specifically for investigating magnetic materials. We also delve into the various problem classes to which these models can be applied. Finally, we offer insights into the future prospects of interatomic interaction model development for the exploration of magnetic materials.
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Received: 13 March 2024
Review
Published: 20 June 2024
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| PACS: |
61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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75.47.Lx
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(Magnetic oxides)
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75.47.Np
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(Metals and alloys)
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82.20.Wt
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(Computational modeling; simulation)
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