Calculated orientation dependence of surface segregations in Pt50Ni50

I. A. Abrikosov, Andrei Ruban, Hans Lomholt Skriver, B. Johansson

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Abstract

We present local-density calculations of surface segregation profiles in a random Pt50Ni50 alloy. We find that the concentration profiles of the three low-index surfaces oscillate and that the two most closely packed surfaces, i.e., (111) and (100), are enriched by Pt while Ni is found to segregate to the surface of the (110) face. These results may be explained in terms of a competition between the tendency of Pt to segregate towards the two first surface layers at the (110) face and the tendency to form a structure of alternating Pt and Ni layers.
Original languageEnglish
JournalPhysical Review B
Volume50
Issue number3
Pages (from-to)2039-2042
ISSN2469-9950
DOIs
Publication statusPublished - 1994

Bibliographical note

Copyright (1994) by the American Physical Society.

Keywords

  • RELAXATION
  • SANDWICH SEGREGATION
  • DIFFRACTION
  • 1ST-PRINCIPLES
  • CU-NI
  • EMBEDDED-ATOM METHOD
  • DENSITY
  • FACE-RELATED SEGREGATION
  • ALLOY SURFACES
  • ELECTRONIC-STRUCTURE CALCULATIONS

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