First principle study on generalized-stacking-fault energy surfaces of B2-AlRE intermetallic compounds

Abstract: First-principles calculations are used to predict the generalized-stacking-fault energy (GSFE) surfaces of AlRE intermetallics. The calculations employ the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA) using the density functional theory (DFT). GSFE curves along {110} direction, {110} direction and {110} direction have been calculated. The fitted GSFE surfaces have been obtained from the Fourier series based on the translational symmetry. In order to illuminate the reasonable of our computational accuracy, we have compared our theoretical results of B2 intermetallics YCu with the previous calculated results. The unstable-stacking-fault energy () on the {110} plane has the laws of along the , and directions. For the antiphase boundary (APB) energy, that of AlSc is the lowest in the calculated AlRE intermetallics. So the superdislocation with the Burgers vector along direction of AlSc will easily split into two superpartials. [Copyright &y& Elsevier]