1 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark2 Department of Physics, Technical University of Denmark3 Technical University of Denmark
We have performed ab initio calculations of twin, intrinsic, and extrinsic face-centered-cubic stacking faults for all the 3d, 4d, and 5d transition metals by means of a Green's-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The results are in excellent agreement with recent layer Korringa-Kohn-Rostoker Green's-function calculations where stacking-fault energies for Ni, Cu, Rh, Pd, Ag, Ir, and Au were found by means of the the so-called force theorem. We find that the self-consistent fault energies for all the metals in the three transition series vary with atomic number essentially as the calculated structural energy differences between the face-centered-cubic and the hexagonal-close-packed phases. In addition we find that the simple relationships between the different types of fault energies predicted by models based on the local atomic coordination are obeyed to a high degree of accuracy.
Physical Review B Condensed Matter, 1993, Vol 47, Issue 19, p. 12865-12873