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Surface segregation profile for Ni50Pd50(100)

被引：19
作者：
Christensen, A
Ruban, AV
Skriver, HL
机构：
[1] TECH UNIV DENMARK,CTR ATOM SCALE MAT PHYS,DK-2800 LYNGBY,DENMARK
[2] TECH UNIV DENMARK,DEPT PHYS,DK-2800 LYNGBY,DENMARK
来源：
SURFACE SCIENCE | 1997年 / 383卷 / 2-3期
关键词：
construction and use of effective interatomic interactions; density functional calculations; equilibrium thermodynamics and statistical mechanics; Green's function methods; molecular dynamics; semi-empirical models and model calculations;
D O I：
10.1016/S0039-6028(97)00177-5
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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页码：235 / 240
页数：6
相关论文
共 18 条
[1]   CALCULATED ORIENTATION DEPENDENCE OF SURFACE SEGREGATIONS IN PT50NI50 [J].
ABRIKOSOV, IA ;
RUBAN, AV ;
SKRIVER, HL ;
JOHANSSON, B .
PHYSICAL REVIEW B, 1994, 50 (03) :2039-2042
[2]   SELF-CONSISTENT LINEAR-MUFFIN-TIN-ORBITALS COHERENT-POTENTIAL TECHNIQUE FOR BULK AND SURFACE CALCULATIONS - CU-NI, AG-PD, AND AU-PT RANDOM ALLOYS [J].
ABRIKOSOV, IA ;
SKRIVER, HL .
PHYSICAL REVIEW B, 1993, 47 (24) :16532-16541
[3]  
Andersen O. K., 1985, HIGHLIGHTS CONDENSED, P59
[4]   ILLUSTRATION OF THE LINEAR-MUFFIN-TIN-ORBITAL TIGHT-BINDING REPRESENTATION - COMPACT ORBITALS AND CHARGE-DENSITY IN SI [J].
ANDERSEN, OK ;
PAWLOWSKA, Z ;
JEPSEN, O .
PHYSICAL REVIEW B, 1986, 34 (08) :5253-5269
[5]   RELATIVE THERMODYNAMIC PROPERTIES OF SOLID NICKEL-PALLADIUM ALLOYS [J].
BIDWELL, LR ;
SPEISER, R .
ACTA METALLURGICA, 1965, 13 (02) :61-&
[6]   DENSITY-FUNCTIONAL THEORY APPLIED TO PHASE-TRANSFORMATIONS IN TRANSITION-METAL ALLOYS [J].
CONNOLLY, JWD ;
WILLIAMS, AR .
PHYSICAL REVIEW B, 1983, 27 (08) :5169-5172
[7]   THE SURFACE-STRUCTURE AND SEGREGATION PROFILE OF NI50PD50(100) - A DYNAMICAL LEED STUDY [J].
DERRY, GN ;
MCVEY, CB ;
ROUS, PJ .
SURFACE SCIENCE, 1995, 326 (1-2) :59-66
[8]   SELF-CONSISTENT IMPURITY CALCULATIONS IN THE ATOMIC-SPHERES APPROXIMATION [J].
GUNNARSSON, O ;
JEPSEN, O ;
ANDERSEN, OK .
PHYSICAL REVIEW B, 1983, 27 (12) :7144-7168
[9]   A semi-empirical effective medium theory for metals and alloys [J].
Jacobsen, KW ;
Stoltze, P ;
Norskov, JK .
SURFACE SCIENCE, 1996, 366 (02) :394-402
[10]   ORDER-DISORDER TRANSITIONS AND SEGREGATION AT THE (100) SURFACE OF CU-AU ALLOYS [J].
KUMAR, V ;
BENNEMANN, KH .
PHYSICAL REVIEW LETTERS, 1984, 53 (03) :278-281
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