Anisotropic surface segregation in Al-Mg alloys

Xiang Yang Liu, P. P. Ohotnicky, James Adams, C. Lane Rohrer, R. W. Hyland

Research output: Contribution to journalArticlepeer-review

147 Scopus citations

Abstract

A set of embedded-atom method (EAM) potentials for Al-Mg alloys are developed using the "force matching" method. The potentials are fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures. Using the potentials, Monte Carlo simulations are performed to study Mg segregation at different low-index surfaces of an Al alloy with 1-10 at% Mg. Surface enrichments of Mg of the order of 80% are found, and the segregation behavior is generally anisotropic. A set of discrete lattice-plane calculations, based on the nearest-neighbor broken-bond model corrected for strain energy, are shown to drastically reduce the anisotropy of surface segregation.

Original languageEnglish (US)
Pages (from-to)357-370
Number of pages14
JournalSurface Science
Volume373
Issue number2-3
DOIs
StatePublished - Mar 1 1997

Keywords

  • Computer simulations
  • Equilibrium thermodynamics and statistical mechanics
  • Surface segregation

ASJC Scopus subject areas

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

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