First principle study on generalized stacking fault energy and surface energy of B2-AgRE intermetallics

The generalized stacking fault energies and surface energies for AgRE (RE=Sc, Tm, Dy, Tb, Ce) intermetallics with B2 structure have been investigate d using the first principle calculations. The Perdew–Burke–Ernzerhof exchange-correlation functional for the generalized-gradient-approximation is used and the electron–ion interaction is described by the full potential frozen-core projector augmented wave. The generalized stacking fault energy along 〈100〉, 〈110〉 and 〈111〉 directions in {1 1 0} plane have been calculated. The ductility and brittleness of AgRE have been discussed based on the Rice criterion by using the ratio between surface energies and the unstable stacking fault energies. The ideal shear strength and the theoretical cleavage strength are also presented.