The generalized stacking-fault energy surfaces for MgRE (RE = Y, Tb, Dy, Nd) intermetallics with B2-type structures were predicted using ab initio calculations. Density functional theory within the generalized-gradient-approximation and the framework of the projector augmented wave method was employed. Using a slab calculation, generalized-stacking-fault energy curves along <111>{110} direction and <111>{110} direction were calculated. The fitted generalized-stacking-fault energy surfaces were obtained from the Fourier series based on the translational symmetry. In order to check that the computational accuracy was reasonable, the theoretical results for YAg were compared with previously calculated results. In comparison with YAg, the MgRE intermetallics exhibited lower unstable stacking fault energies in the <111> direction rather than the <001> direction: the primary slip system was <111> in the {110} plane of B2-MgRE intermetallics. The super-dislocation with its Burgers vector along <111> would split into two super-partials because of the lower antiphase boundary energy in the <111>{110} direction.

Generalized-Stacking-Fault Energy Surfaces for B2-MgRE (RE=Y, Dy, Pr, Tb) Intermetallic Compounds: ab initio Calculations. X.Wu, R.Wang, S.Wang, L.Liu: Physica B, 2011, 406[4], 967-71