Effects of doping atoms on the generalized stacking-fault energies of Mg alloys from first-principles calculations

The effects of doping atoms (X) on the uniaxial deformation and universal ductility of Mg47X1 are investigated. A first-principles “design map” in regard to the generalized stacking-fault energy (GSFE) provides a database for new Mg alloys design. The calculation and analysis of GSFEs here, considering the weighting of each slip system, solubility of alloying elements and ductility capacity, provide a basis for further understanding and controlling alloying elements, which will inspire developing new Mg alloys with tailored properties.