Monte carlo simulation of the concentration dependence of segregation at vicinal grain boundaries

D. Udler*, D. N. Seidman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Using the Metropolis algorithm Monte Carlo technique solute-atom segregation is studied at two vicinal grain boundaries (GBs) - the ∑ = 5/(0 0 2)/0 = 36.89° symmetrical twist and the ∑ = 5/(3 1 0)/θ = 53.13° symmetrical tilt - at 850 K. on the Ni-rich side of the Ni-Pt phase diagram, over the concentration range 0-10 at. % Pt. Unlike the Pt-rich side of the phase diagram the structures of both GBs remain stable in this concentration range. The dilute limit behavior for most GB sites extends to at least 0.1 at.%. At higher concentrations the effective segregation energies steadily decrease with increasing solute concentrations, due to solute-solute interactions between segregated atoms, until saturation occurs. It is argued that simple statistical mechanical models, e.g., the Fowler-Guggenheim model do not work well, even in the case of simple vicinal GBs.

Original languageEnglish (US)
Pages (from-to)259-265
Number of pages7
JournalInterface Science
Volume6
Issue number4
DOIs
StatePublished - Dec 1998

Keywords

  • Fowler-Guggenheim segregation models
  • Grain boundaries
  • Langmuir-McLean
  • Metropolis Monte Carlo
  • Nickel-platinum alloys
  • Simulation
  • Solute-atom segregation
  • Twist and tilt boundaries

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Science(all)
  • Condensed Matter Physics

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