SELF-CONSISTENT ELECTRONIC-STRUCTURE AND SEGREGATION PROFILES OF THE CU-NI (001) RANDOM-ALLOY SURFACE

被引：62

作者：

RUBAN, AV ^{[4
]}

ABRIKOSOV, IA

KATS, DY

GORELIKOV, D

JACOBSEN, KW

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

[3] UNIV UPPSALA,DEPT PHYS,CONDENSED MATTER THEORY GRP,S-75121 UPPSALA,SWEDEN

[4] MOSCOW STEEL & ALLOYS INST,CHAIR THEORET PHYS,MOSCOW,RUSSIA

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.49.11383

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have calculated the electronic structure and segregation profiles of the (001) surface of random Cu-Ni alloys with varying bulk concentrations by means of the coherent potential approximation and the linear muffin-tin-orbitals method. Exchange and correlation were included within the local-density approximation. Temperature effects were accounted for by means of the cluster-variation method and, for comparison, by mean-field theory. The necessary interaction parameters were calculated by the Connolly-Williams method generalized to the case of a surface of a random alloy. We find the segregation profiles to be oscillatory with a strong preference for Cu to segregate towards the surface of the alloy.

引用

页码：11383 / 11396

页数：14

共 54 条

[1] ELECTRONIC-STRUCTURE, THERMODYNAMIC AND THERMAL-PROPERTIES OF NI-AL DISORDERED ALLOYS FROM LMTO-CPA-DFT CALCULATIONS [J].

ABRIKOSOV, IA ;

RUBAN, AV ;

KATS, DY ;

VEKILOV, YH .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1993, 5 (09) :1271-1290

[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] FAST LMTO-CPA METHOD FOR ELECTRONIC-STRUCTURE CALCULATIONS OF DISORDERED ALLOYS - APPLICATION TO CU-NI AND CU-AU SYSTEMS [J].

ABRIKOSOV, IA ;

VEKILOV, YH ;

RUBAN, AV .

PHYSICS LETTERS A, 1991, 154 (7-8) :407-412

[4]

Andersen O. K., 1985, HIGHLIGHTS CONDENSED

[5] LINEAR METHODS IN BAND THEORY [J].

ANDERSEN, OK .

PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083

[6] EXPLICIT, 1ST-PRINCIPLES TIGHT-BINDING THEORY [J].

ANDERSEN, OK ;

JEPSEN, O .

PHYSICAL REVIEW LETTERS, 1984, 53 (27) :2571-2574

[7] 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

[8] CLUSTER INTERACTIONS AND PHYSICAL-PROPERTIES OF AL TRANSITION-METAL ALLOYS [J].

CARLSSON, AE .

PHYSICAL REVIEW B, 1989, 40 (02) :912-923

[9] DENSITY-FUNCTIONAL THEORY APPLIED TO PHASE-TRANSFORMATIONS IN TRANSITION-METAL ALLOYS [J].

CONNOLLY, JWD ;

WILLIAMS, AR .

PHYSICAL REVIEW B, 1983, 27 (08) :5169-5172

[10] SELF-CONSISTENT ORDERING ENERGIES AND SEGREGATION PROFILES AT BINARY-ALLOY SURFACES [J].

DREYSSE, H ;

WILLE, LT ;

DEFONTAINE, D .

PHYSICAL REVIEW B, 1993, 47 (01) :62-75

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