Stacking faults in B2-structured magnesium alloys from first principles calculations

The stacking faults of 17 B2-structured magnesium alloys have been studied systematically by means of first-principles calculations. After structure optimization and stability analysis, the generalized stacking fault energy surfaces for two possible slip planes {0 0 1} and {1 1 0} have been calculated using a super-cell tilling technique, and the main feature of generalized stacking fault energy surfaces was analyzed. Then the most likely slip directions were determined, and the stable and unstable stacking energies were obtained. The dissociation of perfect dislocation was further discussed. The electronic structures were also investigated to reveal the underlying mechanism for stability and stacking faults.