A systematic investigation of stacking faults in magnesium via first-principles calculation

The stacking faults of crystal magnesium have been studied systematically by means of first-principles calculation within the generalized gradient approximation (GGA). The generalized stacking fault (GSF) energy surfaces for four kinds of basal stacking faults as well as other non-basal stacking faults in the prismatic and pyramidal planes have been gained using a supercell approach with the supercell tilling technique. The most likely slip directions for the formation of these stacking faults in the corresponding slip plane were determined, and the generalized stacking fault energy curves along the most likely slip directions were derived, then the stable and unstable stacking energies were obtained and discussed. The present results are helpful for further investigation of dislocations and the correlative mechanical properties.