Machine learning-based prediction of FeNi nanoparticle magnetization

This work proposes a computationally efficient approach for estimating the magnetization of Fe 0 . 7 Ni 0 . 3 body-centered cubic (bcc) nanoparticles (NPs) at room temperature using machine-learning algorithms, in terms of the average magnetic moment per atom, ⟨ μ ⟩. The magnetization data of isolated NPs were generated using atomistic spin dynamics (ASD) simulations for various nanoparticle shapes (cubes, spheres, octahedra, cones, cylinders, ellipsoids, flakes, and pyramids, with or without nanovoids) and FeNi distributions (random, core-shell, onion, sandwich, and Janus with different boundary planes). More than 1600 NPs were created and split into training and testing sets (70%–30% split), with features including the number of Ni/Fe surface and core atoms, potential energy distributions, pair correlation functions, and coordination distributions. Several machine-learning algorithms, including Random Forest (RF), Elastic Net, Support Vector Regression (SVR), and Gradient Boosting Regression (CatBoost), were applied to predict the average magnetic moment per atom of these NPs. The best-performing models, CatBoost and RF, achieved R 2 scores of up to 0.86, demonstrating their accuracy in predicting NP magnetization. Feature analysis highlighted the significance of the interface between Fe and Ni clusters, Fe–Fe interactions, and the presence of Fe on the surface as critical contributors to overall magnetization. Random alloy spherical NPs without porosity exhibited the highest ⟨ μ ⟩ ∼ 1.6 μ B due to reduced Ni–Ni interactions. Applying machine-learning methods significantly reduces computational time and memory requirements compared to traditional ASD simulations. This allows for rapid prediction of NPs with desired magnetic properties, making them suitable for various technological applications.