First-Principles study of the prismatic dislocation motion in Mg

Itakura, Mitsuhiro  ; Kaburaki, Hideo; Yamaguchi, Masatake   ; Tsuru, Tomohito   

The Peierls stress of the prismatic slip in Mg single crystal is order of magnitude higher than that of the basal slip, resulting in highly anisotropic plasticity and low workability. To design Mg-based alloy with an improved workability, it is crucial to identify and model the correct prismatic slip behavior based on the first-principles method. In the present work, the migration pathway between split screw dislocations which are spread on two adjacent basal planes is identified using first-principles method and drag method. The line tension energy of a kink configuration is also calculated based on the lattice Green function method in first-principles calculations.