Estimation of stacking-fault energies in transition metals

Abstract

The relative stability of compact phases and the energies of twin and stacking faults in transition metals have been calculated using a tight-binding description of the d band and a moment expansion of the density of states. With respect to d-band filling, the defect energies have an oscillatory behaviour; they are positive in their phase stability range, and are nearly proportional to the number of stacking errors. Results are explicitly given for ferromagnetic Ni and Co, and paramagnetic Rh, Pd, Ti, Zr. Although these values correspond to only 0^.01 of the cohesive energy, they are in fairly good agreement with experimental data. The effect of alloying is also briefly discussed.