Abstract:
Different 〈110〉 high angle tilt grain boundaries with misorientation angle varied from 26° to 140° in α-Fe were studied by molecular dynamics. A set of recently developed Fe-Fe interatomic potentials was used to deduce the most energetically favorable grain boundary structure and construct
γ-surface profile. The width, interface energy and barrier for the grain boundary sliding of the above mentioned grain boundaries were therefore determined. It is found that the energy barrier for a grain boundary to slide depends on the grain boundary structure, whereas grain boundaries with essentially different structures may have approximately the same interface energy. The cleavage fracture energy of Σ3111 obtained in this study agrees well with the available experiment and DFT data. Twins are formed concomitantly with sliding during the fracture of Σ3112 grain boundary.