Many-Body Surface Strain and Surface Reconstructions in fcc Transition Metals

Publisher Website
Google Scholar
Abstract
Bonding in the near-surface region is strongly influenced by the truncation of the lattice at the surface. This many-body effect is examined quantitatively by use of the embedded-atom method on low-index transition-metal surfaces. An unreconstructed metal surface is found to have a tensile strain of several percent. This many-body surface strain is an important factor in the energetics of surface structure, serving as a parameter combining surface stress and nonlinear elastic effects. In particular, it is demonstrated that the surface strain drives surface reconstruction, and also produces asymmetry in the stability properties of thin mismatched epitaxial overlayers.