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Journal Article

Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe

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Körmann,  Fritz
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands;

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Citation

Novikov, I., Grabowski, B., Körmann, F., & Shapeev, A. (2022). Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe. npj Computational Materials, 8(1): 13. doi:10.1038/s41524-022-00696-9.


Cite as: https://hdl.handle.net/21.11116/0000-000B-4EF8-7
Abstract
We present the magnetic Moment Tensor Potentials (mMTPs), a class of machine-learning interatomic potentials, accurately reproducing both vibrational and magnetic degrees of freedom as provided, e.g., from first-principles calculations. The accuracy is achieved by a two-step minimization scheme that coarse-grains the atomic and the spin space. The performance of the mMTPs is demonstrated for the prototype magnetic system bcc iron, with applications to phonon calculations for different magnetic states, and molecular-dynamics simulations with fluctuating magnetic moments.