The stability of fcc (1 1 1) metal surfaces

T. M. Trimble, R. C. Cammarata, Karl Sieradzki

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

The results of a theoretical study on the stability of fcc (1 1 1) metal surfaces to certain commensurate-incommensurate reconstructive phase transformations is presented. Specifically, we have performed computer simulation studies of the 22 × √3 surface reconstruction of Au(1 1 1). This reconstruction involves a uniaxial contraction of the top monolayer corresponding to a surface strain of about 4.3% and has been observed to be the stable structure for the clean surface at low temperatures. The driving force for the reconstruction has been associated with the quantity (f - γ), where f is the surface stress and γ is the surface free energy, while the opposing force is due to the disregistry with the underlying lattice. A continuum model yields a stability criterion that depends on the knowledge of a small number of physical quantities: f, γ, the equilibrium nearest-neighbor spacing r1 and the shear modulus G. We have performed molecular dynamics simulations as a general stability analysis of these types of reconstructions. The results are in excellent agreement with the continuum model. The simulations using embedded-atom method potentials also accurately reproduce many observed features of the reconstruction on Au(1 1 1).

Original languageEnglish (US)
Pages (from-to)8-20
Number of pages13
JournalSurface Science
Volume531
Issue number1
DOIs
StatePublished - May 10 2003

Keywords

  • Gold
  • Low index single crystal surfaces
  • Metallic surfaces
  • Molecular dynamics
  • Surface energy
  • Surface relaxation and reconstruction
  • Surface stress

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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