Mj. Mehl et al., Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals, PHYS REV B, 61(7), 2000, pp. 4894-4897
We have used the Naval Research Laboratory (NRL) tight-binding (TB) method
to calculate the generalized stacking fault energy and the Rice ductility c
riterion in the fee metals Al, Cu, Rh, Pd, Ag, Ir, Pt, Au, and Pb. The meth
od works well for all classes of metals, i.e., simple metals, noble metals,
and transition metals. We compared our results with full potential linear-
muffin-tin orbital and embedded atom method (EAM) calculations, as well as
experiment, and found good agreement. This is impressive, since the NRL-TB
approach only fits to first-principles full-potential linearized augmented
plane-wave equations of state and band structures for cubic systems. Compar
able accuracy with EAM potentials can be achieved only by fitting to the st
acking fault energy.