Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: R. Jana, and M.A. Caro (2023), "Searching for iron nanoparticles with a general-purpose Gaussian approximation potential", Physical Review B, 107(24), . DOI: 10.1103/physrevb.107.245421.
Abstract: We present a general-purpose machine learning Gaussian approximation potential (GAP) for iron that is applicable to all bulk crystal structures found experimentally under diverse thermodynamic conditions, as well as surfaces and nanoparticles (NPs). By studying its phase diagram, we show that our GAP remains stable at extreme conditions, including those found in the Earth's core. The new GAP is particularly accurate for the description of NPs. We use it to identify new low-energy NPs, whose stability is verified by performing density functional theory calculations on the GAP structures. Many of these NPs are lower in energy than those previously available in the literature up to Natoms = 100. We further extend the convex hull of available stable structures to Natoms = 200. For these NPs, we study characteristic surface atomic motifs using data clustering and low-dimensional embedding techniques. With a few exceptions, e.g., at magic numbers Natoms = 59, 65, 76, and 78, we find that iron tends to form irregularly shaped NPs without a dominant surface character or characteristic atomic motif, and no reminiscence of crystalline features. We hypothesize that the observed disorder stems from an intricate balance and competition between the stable bulk motif formation, with bcc structure, and the stable surface motif formation, with fcc structure. We expect these results to improve our understanding of the fundamental properties and structure of low-dimensional forms of iron and to facilitate future work in the field of iron-based catalysis.
Notes: Richard Jana notes that "This potential is suitable for a wide range of applications and structures, so we consider it general purpose. However, it is particularly intended for Fe nano particles."