ELECTRONIC-STRUCTURE IN PALLADIUM ASSUMIN G LARGE LATTICE DEFORMATION

Electronic structure calculations in deformed lattices of Pd have been carried out in order to explore the role of electrons in deformation and fracture in fee transition metals. Deformed lattices with periodic ally cleaved or slipped {111} planes have been used for the calculatio ns; the slip direction is [110]. Variations in the density of states, the electron energy and the electron density distribution have been ca lculated by means of the tight binding method which reproduces ab init io band structures in the ice lattice. The d band width narrows in the cleaved lattice and broadens in the slipped lattice. In consequence, the electron energy increases with cleavage and decreases with slip. V ariations in the electron density distribution with lattice deformatio n are shown for cleavage-sensitive and slip-sensitive states. Cleavage -sensitive states cause the movement of electrons to the cleavage plan e. Slip-sensitive states cause the rearrangement of the interatomic bo nding near the slip plane.