Development of Finnis–Sinclair type potentials for Pb, Pb–Bi, and Pb–Ni systems: application to surface segregation

Abstract

Empirical many-body potentials of a Finnis–Sinclair-type have been constructed for the Pb, Pb–Bi and Pb–Ni systems using both experimental data and physical quantities derived from ab initio linear muffin–tin orbitals calculations. Monte Carlo simulations using these potentials have been employed to compute the solubility limits of Pb–Bi and Pb–Ni alloys, as well as the segregation profiles at the (111) surface of Pb 95Bi 05. The profiles have been found to be oscillatory, with a preferential segregation of Bi occurring at the first surface atom layer, and a slight depletion of Bi in the second layer, in fair agreement with the results of the ab initio linear muffin–tin orbitals calculations. The calculations on Pb–Ni show that within the solubility limit of Ni in Pb, Ni does not segregate to the Pb(111) outermost surface layer, although weak segregation to the second layer is found.