Calculated orientation dependence of surface segregations in Pt50Ni50

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

doi:10.1103/PhysRevB.50.2039

Calculated orientation dependence of surface segregations in Pt50Ni50

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

Uppsala University

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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 language	English
Journal	Physical Review B
Volume	50
Issue number	3
Pages (from-to)	2039-2042
ISSN	2469-9950
DOIs	https://doi.org/10.1103/PhysRevB.50.2039
Publication status	Published - 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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title = "Calculated orientation dependence of surface segregations in Pt50Ni50",

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.",

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

author = "Abrikosov, {I. A.} and Andrei Ruban and Skriver, {Hans Lomholt} and B. Johansson",

note = "Copyright (1994) by the American Physical Society.",

year = "1994",

doi = "10.1103/PhysRevB.50.2039",

language = "English",

volume = "50",

pages = "2039--2042",

journal = "Physical Review B",

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publisher = "American Physical Society",

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TY - JOUR

T1 - Calculated orientation dependence of surface segregations in Pt50Ni50

AU - Abrikosov, I. A.

AU - Ruban, Andrei

AU - Skriver, Hans Lomholt

AU - Johansson, B.

N1 - Copyright (1994) by the American Physical Society.

PY - 1994

Y1 - 1994

N2 - 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.

AB - 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.

KW - RELAXATION

KW - SANDWICH SEGREGATION

KW - DIFFRACTION

KW - 1ST-PRINCIPLES

KW - CU-NI

KW - EMBEDDED-ATOM METHOD

KW - DENSITY

KW - FACE-RELATED SEGREGATION

KW - ALLOY SURFACES

KW - ELECTRONIC-STRUCTURE CALCULATIONS

U2 - 10.1103/PhysRevB.50.2039

DO - 10.1103/PhysRevB.50.2039

M3 - Journal article

SN - 2469-9950

VL - 50

SP - 2039

EP - 2042

JO - Physical Review B

JF - Physical Review B

IS - 3

ER -

Calculated orientation dependence of surface segregations in Pt50Ni50

Abstract

Bibliographical note

Keywords

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