Structure and energetics of high index Fe, Al, Cu and Ni surfaces using equivalent crystal theory

Abstract

Equivalent crystal theory (ECT) is applied to the study of multilayer relaxations and surface energies of high-index faces of Fe, Al, Ni and Cu. Changes in interplanar spacing as well as registry of planes close to the surface and the ensuing changes of surface energies are discussed in reference to available experimental data and other theoretical calculations. Since ECT is a semiempirical method, we investigate the dependence of the results on the variation of the input used.