Print Email Facebook Twitter Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe Title Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe Author Novikov, Ivan (Skolkovo Institute of Science and Technology; University of Stuttgart) Grabowski, Blazej (University of Stuttgart) Körmann, F.H.W. (TU Delft Team Marcel Sluiter; Max-Planck-Institut für Eisenforschung) Shapeev, Alexander (Skolkovo Institute of Science and Technology) Date 2022 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. To reference this document use: http://resolver.tudelft.nl/uuid:9df058e8-4c86-4db7-b132-080b3b1c370f DOI https://doi.org/10.1038/s41524-022-00696-9 ISSN 2057-3960 Source npj Computational Materials, 8 (1) Part of collection Institutional Repository Document type review Rights © 2022 Ivan Novikov, Blazej Grabowski, F.H.W. Körmann, Alexander Shapeev Files PDF s41524_022_00696_9.pdf 1.32 MB Close viewer /islandora/object/uuid:9df058e8-4c86-4db7-b132-080b3b1c370f/datastream/OBJ/view