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 journalArticle

125 Citations (Scopus)

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
StatePublished - Mar 1 1997

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Surface segregation
Strain energy
Anisotropy
embedded atom method
Atoms
anisotropy
Temperature
simulation
temperature
energy
Monte Carlo simulation

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Liu, X. Y., Ohotnicky, P. P., Adams, J., Lane Rohrer, C., & Hyland, R. W. (1997). Anisotropic surface segregation in Al-Mg alloys. Surface Science, 373(2-3), 357-370.

Anisotropic surface segregation in Al-Mg alloys. / Liu, Xiang Yang; Ohotnicky, P. P.; Adams, James; Lane Rohrer, C.; Hyland, R. W.

In: Surface Science, Vol. 373, No. 2-3, 01.03.1997, p. 357-370.

Research output: Contribution to journalArticle

Liu, XY, Ohotnicky, PP, Adams, J, Lane Rohrer, C & Hyland, RW 1997, 'Anisotropic surface segregation in Al-Mg alloys', Surface Science, vol. 373, no. 2-3, pp. 357-370.
Liu XY, Ohotnicky PP, Adams J, Lane Rohrer C, Hyland RW. Anisotropic surface segregation in Al-Mg alloys. Surface Science. 1997 Mar 1;373(2-3):357-370.
Liu, Xiang Yang ; Ohotnicky, P. P. ; Adams, James ; Lane Rohrer, C. ; Hyland, R. W. / Anisotropic surface segregation in Al-Mg alloys. In: Surface Science. 1997 ; Vol. 373, No. 2-3. pp. 357-370.
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