Bulk ordering and surface segregation in Ni50Pt50

L.P. Pourovskii, Andrei Ruban, I.A. Abrikosov, Y. Kh. Vekilov, B. Johansson

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Abstract

Interatomic interactions obtained from the effective screened generalized-perturbation method have been applied in Monte Carlo simulations to derive the bulk and surface-alloy configurations for Ni50Pt50 The calculated order-disorder transition temperature and short-range order parameters in the bulk compare well with experimental data. The surface-alloy compositions for the (111) and (110) facets above the ordering transition temperature are also found to be in a good agreement with experiments. It is demonstrated that the segregation profile at the (110) surface of NiPt is mainly caused by the unusually strong segregation of Pt into the second layer and the interlayer ordering due to large chemical nearest-neighbor interactions.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume64
Issue number3
Pages (from-to)35421
ISSN0163-1829
DOIs
Publication statusPublished - 2001

Bibliographical note

Copyright (2001) American Physical Society

Keywords

  • MONTE-CARLO
  • GENERALIZED PERTURBATION METHOD
  • ENERGY ELECTRON-DIFFRACTION
  • CU-NI
  • EMBEDDED-ATOM METHOD
  • TRANSITION-METAL ALLOYS
  • FACE-RELATED SEGREGATION
  • SHORT-RANGE ORDER
  • GREEN-FUNCTION TECHNIQUE
  • NI-PT ALLOYS

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