The formation energy for steps and kinks on cubic transition metal surfaces

We have used our first-principles database of surface energies for metals i n conjunction with the concept of vicinal surfaces to derive the energies o f formation of monoatomic steps and corresponding kinks on close-packed sur face facets of bcc and fee transition metals. The entries in the database a llow for a direct calculation of the energies of a number of important step s. For the remaining steps and for all the kinks the energies of formation have been estimated from pair potential expansions of the entries in the da tabase. (C) 1999 Elsevier Science B.V. All rights reserved.