Fig. 5: Calculation accuracy of atomic forces at general grain boundaries and grain boundary triple junctions after relaxation.
From: Machine learning interatomic potential with DFT accuracy for general grain boundaries in α-Fe
Energies and atomic forces near the (a) general grain boundary (GGB) and (b) grain boundary (GB) triple junctions, calculated using cut-out calculation cells from a (28.3 nm)3 polycrystal fully relaxed using the moment tensor potential (MTP), through density functional theory (DFT) and interatomic potentials. The calculation cells were cut out one by one from the 64 GBs and 33 GB triple junctions in the nano-polycrystal.
