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Calculated orientation dependence of surface segregations in Pt50Ni50

I. A. Abrikosov, A. V. Ruban, H. L. Skriver, and B. Johansson
Phys. Rev. B 50, 2039(R) – Published 15 July 1994
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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.

    DOI:https://doi.org/10.1103/PhysRevB.50.2039

    ©1994 American Physical Society

    Authors & Affiliations

    I. A. Abrikosov

    • Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden

    A. V. Ruban

    • Department of Theoretical Physics, Moscow Institute of Steel and Alloys, Moscow 117936, Russia

    H. L. Skriver

    • Center for Atomic-Scale Materials Physics and Physics Department, Technical University of Denmark, DK-2800 Lyngby, Denmark

    B. Johansson

    • Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden

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    Vol. 50, Iss. 3 — 15 July 1994

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