Fig. 9: Grain boundary energy and atomic structure of α-Fe polycrystalline grain boundaries.
From: Machine learning interatomic potential with DFT accuracy for general grain boundaries in α-Fe
Histograms of (a) misorientation angle and (b) grain boundary (GB) energy for three (28.3 nm)3 polycrystals obtained by moment tensor potential (MTP) relaxation. c Relationship between GB energy and misorientation angle for each of the three (28.3 nm)3 polycrystals. d Probability density of the Voronoi volume in the one-atomic layer region near the GB center for these three GBs, along with the polycrystal in Case 1 for comparison. The probability density of the Σ3(111) symmetric tilt GB (1.58 J/m2) is also shown. Note that the probability density in Σ3(111) is scaled down to 1/10 for comparison. e Probability densities of these Voronoi volumes are shown as the difference from the probability density of the Voronoi volume in the one-atomic layer region near the GB center for the polycrystals in Case 1. f Atomic structures and energies of the atoms of the GBs with lowest energy (GBL), corresponding to the mode (GBM), and with highest energy (GBH). Here, the energy reference is the energy of the bulk Fe atom. The energies of these GBs are also shown.
