Atomistic/electronic and discrete dislocation simulations for grain boundary characteristics

Tsuru, Tomohito   ; Kaji, Yoshiyuki  ; Tsukada, Takashi ; Shibutani, Yoji*

Fundamental properties of grain boundaries (GBs) are investigated via Atomistic/electronic simulations and discrete dislocation models. Grain boundary and dislocation is one of the most important factors in the crystalline materials which contribute significantly to plastic behavior. In this study, we focused on the various kinds of grain boundaries including the coincidence site lattice, small angle, and random GBs, and evaluated the structural characteristics and fundamental properties effectively.