Surface, segregation profile for Ni50Pd50(100)

Asbjørn Christensen, Andrei Ruban, Hans Lomholt Skriver

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

A recent dynamical LEED study [G.N. Derry, C.B. McVey, P.J. Rous, Surf. Sci. 326 (1995) 59] reported an oscillatory surface segregation profile in the Ni50Pd50(100) system with the surface layer enriched by Pd. We have performed ab-initio total-energy calculations for the surface of this alloy system using the coherent potential approximation and obtain an oscillatory segregation profile, in agreement with experiments. We discuss the energetic origin of the oscillatory segregation profile in terms of effective cluster interactions. We include relaxation effects by means of the semi-empirical effective medium theory, and find that this cannot explain the remaining differences between theory and experiment. (C) 1997 Elsevier Science B.V.
Original languageEnglish
JournalSurface Science
Volume383
Issue number2-3
Pages (from-to)235-240
ISSN0039-6028
DOIs
Publication statusPublished - 1997

Cite this

Christensen, Asbjørn ; Ruban, Andrei ; Skriver, Hans Lomholt. / Surface, segregation profile for Ni50Pd50(100). In: Surface Science. 1997 ; Vol. 383, No. 2-3. pp. 235-240.
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Surface, segregation profile for Ni50Pd50(100). / Christensen, Asbjørn; Ruban, Andrei; Skriver, Hans Lomholt.

In: Surface Science, Vol. 383, No. 2-3, 1997, p. 235-240.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Surface, segregation profile for Ni50Pd50(100)

AU - Christensen, Asbjørn

AU - Ruban, Andrei

AU - Skriver, Hans Lomholt

PY - 1997

Y1 - 1997

N2 - A recent dynamical LEED study [G.N. Derry, C.B. McVey, P.J. Rous, Surf. Sci. 326 (1995) 59] reported an oscillatory surface segregation profile in the Ni50Pd50(100) system with the surface layer enriched by Pd. We have performed ab-initio total-energy calculations for the surface of this alloy system using the coherent potential approximation and obtain an oscillatory segregation profile, in agreement with experiments. We discuss the energetic origin of the oscillatory segregation profile in terms of effective cluster interactions. We include relaxation effects by means of the semi-empirical effective medium theory, and find that this cannot explain the remaining differences between theory and experiment. (C) 1997 Elsevier Science B.V.

AB - A recent dynamical LEED study [G.N. Derry, C.B. McVey, P.J. Rous, Surf. Sci. 326 (1995) 59] reported an oscillatory surface segregation profile in the Ni50Pd50(100) system with the surface layer enriched by Pd. We have performed ab-initio total-energy calculations for the surface of this alloy system using the coherent potential approximation and obtain an oscillatory segregation profile, in agreement with experiments. We discuss the energetic origin of the oscillatory segregation profile in terms of effective cluster interactions. We include relaxation effects by means of the semi-empirical effective medium theory, and find that this cannot explain the remaining differences between theory and experiment. (C) 1997 Elsevier Science B.V.

U2 - 10.1016/S0039-6028(97)00177-5

DO - 10.1016/S0039-6028(97)00177-5

M3 - Journal article

VL - 383

SP - 235

EP - 240

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 2-3

ER -