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Cluster expansions at alloy surfaces: Formalism and application to segregation in Ni-Cu

Physical Review B - Condensed Matter and Materials Physics, ISSN: 1550-235X, Vol: 55, Issue: 21, Page: 14245-14256
1997
  • 23
    Citations
  • 0
    Usage
  • 10
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    23
    • Citation Indexes
      23
  • Captures
    10

Article Description

A formalism is described to calculate concentration-independent effective cluster interactions at an alloy surface in the "unrestricted" scheme. Although this approach is generally valid, a specific implementation is discussed in the context of the tight-binding approximation in conjunction with the direct configurational averaging method. This technique is applied to a study of segregation at the (100) surface of (Formula presented)(Formula presented) alloys. Monte Carlo simulations show a strong tendency for Cu to enrich the surface at all temperatures and a monotonic approach of the equilibrium segregation profile to the bulk composition. The latter point has been a source of some controversy because a number of recent calculations, using widely different techniques, produce conflicting results. A critical discussion is given of the relative merits of the various methodologies. © 1997 The American Physical Society.

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