Generalized stacking fault energy, ideal strength and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation

In an effort to establish a scientific foundation for the computational development of advanced Mg-based alloys, a systematic study of the generalized stacking fault (GSF) energy curves has been undertaken. Additionally, the associated stable and unstable stacking and twinning fault energies, ideal shear strengths, and comparative twinnability have been investigated in terms of first-principles calculations for dilute Mg-based alloys of type Mg ₉₅X. These GSF properties are predicted using the simple and especially the pure alias shear deformations on the basal (0 0 0 1) plane and along the [101̄0] direction of the hexagonal close-packed (hcp) lattice. Fourteen alloying elements (X) are considered herein, namely Al, Ca, Cu, La, Li, Mn, Sc, Si, Sn, Sr, Ti, Y, Zn and Zr. The following conclusions are obtained: (i) the fault energies and the ideal shear strengths of Mg₉₅X alloys decrease approximately linearly with an increasing equilibrium volume of X (or Mg₉₅X), with the exceptions being for alloying elements Al, Cu, Si and Zn; (ii) alloying elements Sr and La greatly increase the twin propensity of hcp Mg, while Mn, Ti and Zr exhibit opposite trends; and (iii) the observed variation in GSF properties for hcp Mg caused by alloying elements X can be directly traced to the distribution of the differential charge density (Δρ) - a spherical distribution of Δρ facilitates the redistribution of charge and shear deformation, resulting in lower shear-related properties, such as stacking fault energy and ideal shear strength. Computed GSF properties of Mg₉₅X are shown to agree with available experimental and other theoretical results in the literature.