Data-driven magneto-elastic predictions with scalable classical spin- lattice dynamics

S Nikolov and MA Wood and A Cangi and JB Maillet and MC Marinica and AP Thompson and MP Desjarlais and J Tranchida, NPJ COMPUTATIONAL MATERIALS, 7, 153 (2021).

DOI: 10.1038/s41524-021-00617-2

A data-driven framework is presented for building magneto-elastic machine-learning interatomic potentials (ML-IAPs) for large-scale spin- lattice dynamics simulations. The magneto-elastic ML-IAPs are constructed by coupling a collective atomic spin model with an ML-IAP. Together they represent a potential energy surface from which the mechanical forces on the atoms and the precession dynamics of the atomic spins are computed. Both the atomic spin model and the ML-IAP are parametrized on data from first-principles calculations. We demonstrate the efficacy of our data-driven framework across magneto-structural phase transitions by generating a magneto-elastic ML-IAP for alpha-iron. The combined potential energy surface yields excellent agreement with first-principles magneto-elastic calculations and quantitative predictions of diverse materials properties including bulk modulus, magnetization, and specific heat across the ferromagnetic-paramagnetic phase transition.

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