Reconstruction of α–Iron 〈100〉 Symmetric Tilt Grain Boundaries Σ17(410) and Σ13(510)

A detailed numerical study on structure of symmetric tilt grain boundaries in α-iron is presented. The study is focused on structural and energetic optimization of 〈100〉 grain boundaries Σ5(210), Σ5(310), Σ17(410) and Σ13(510). Particular attention is given to grain boundary reconstruction, which is characterized by increased atomic density in grain boundary plane compared to bulk. The results of our numerical experiments significantly improved our knowledge about the migration of atoms between planes perpendicular as well as parallel to GB plane as an essential part of grain boundary reconstruction.