Artificial Neural Network Molecular Mechanics of Iron Grain Boundaries

This study reports grain boundary (GB) energy calculations for 46 symmetric-tilt GBs in α-iron using molecular mechanics based on an artificial neural network (ANN) potential and compares the results with calculations based on the density functional theory (DFT), the embedded atom method (EAM), and the modified EAM (MEAM). The results by the ANN potential are in excellent agreement with those of the DFT (5 % on average), while the EAM and MEAM significantly differ from the DFT results (about 27 % on average). In a uniaxial tensile calculation of Σ3(1‾12) GB, the ANN potential reproduced the brittle fracture tendency of the GB observed in the DFT while the EAM and MEAM showed mistakenly showed ductile behaviors. These results demonstrate the effectiveness of the ANN potential in grain boundary calculations of iron as a fast and accurate simulation highly in demand in the modern industrial world.