Fig. 8: Atomic structure of α-Fe polycrystals.
From: Machine learning interatomic potential with DFT accuracy for general grain boundaries in α-Fe
a Voronoi volume and (b) coordination number of each atom in a (28.3 nm)3 polycrystal with an average grain boundary (GB) energy of 1.58 J/m2. c Voronoi volume and (d) coordination number as a function of distance from the GB center. e Histograms of Voronoi volumes for all sites within 7.35 Å (three atomic layers) of the GB center and for each atomic layer from the GB center in the (28.3 nm)3 polycrystal. f Voronoi volume as a function of distance from the GB center for the (28.3 nm)3 polycrystals relaxed using the moment tensor potential (MTP), neural network interatomic potential (NNIP), embedded atom method (EAM), or modified EAM (MEAM).
