Effects of alloying elements on stacking fault energies and electronic structures of binary Mg alloys: A first-principles study

The growth, deformation, and extrinsic faults in binary Mg–X alloys are investigated via first-principles calculations. Here, the alloying elements X include Al, Ca, Cu, Fe, K, La, Li, Mn, Na, Nd, Pr, Si, Sn, Sr, Y, Zn, and Zr. In addition to stacking fault energies, the effect of the elements on the bond structure of Mg are studied in term of electron localization morphology. It is observed that rod like directional bonds in non-fault planes transform into tetrahedral morphologies in fault planes and are strengthened by addition of Zn and Al, but weakened by Na.