First-principles calculations were used to predict the generalized stacking-fault energy surfaces of AlRE intermetallics. The calculations employed the projector augmented-wave method within the generalized gradient approximation using density functional theory. Generalized stacking-fault energy curves along <111>{110}, <110>{110} and <100>{110} directions were calculated. The fitted generalized stacking-fault energy surfaces were obtained from Fourier series based upon the translational symmetry. In order to illuminate the reasonableness of the computational accuracy, the present theoretical results for B2 intermetallic, YCu, were compared with the previously calculated results. The unstable stacking-fault energy (γus) on the {110} plane showed that AlPr < AlDy < AlY < AlSc along the <100>, <110> and <111> directions. For the antiphase boundary energy, that of AlSc was the lowest among the calculated AlRE intermetallics. Thus, a super-dislocation with its Burgers vector along the <111> direction of AlSc would easily split into two super-partials.

First Principle Study on Generalized-Stacking-Fault Energy Surfaces of B2-AlRE Intermetallic Compounds. S.Li, S.Wang, R.Wang: Physica B, 2011, 406[23], 4529-34