Surface stress, surface elasticity and the size effect in surface segregation

M. Schmid, W. Hofer, P. Varga, P. Stoltze*, K. W. Jacobsen*, and J. K. Nørskov*

Institut für Allgemeine Physik, Technische Universität Wien, A-1040 Wien, Austria
* Center of Atomic-scale Materials Physics and Physics Department, Technical University of Denmark, DK 2800 Lyngby, Denmark

Phys. Rev. B 51 (1995) 10937-10946

Surface stress and surface elasticity of low-index fcc surfaces have been studied using effective medium theory potentials. In addition to total energy calculations giving stress components and elastic data for the surface as a whole, the use of "artificial" atoms with modified size allows to probe stress and elasticity of individual layers. This method of artificial atoms provides a direct way to study the contribution of atomic size to segregation in alloys as well as the driving force of reconstructions driven by surface stress. As an example, we give a qualitative explanation of the face-dependent segregation of Pt-Ni alloys. We also compare results of these atomic-scale calculations with continuum elasticity.

Corresponding author: M. Schmid (schmid< encoded email address >).

Users with online access to Phys. Rev. B can load the article from the publisher.