Atomistic analysis of surface segregation in Ni-Pd alloys

被引：23

作者：

Bozzolo, G

Noebe, RD

Khalil, J

Morse, J

机构：

[1] Ohio Aerosp Inst, Cleveland, OH 44142 USA

[2] NASA, Glenn Res Ctr, Cleveland, OH 44135 USA

来源：

APPLIED SURFACE SCIENCE | 2003年 / 219卷 / 1-2期

关键词：

surface segregation; atomistic modeling; Ni-Pd alloys;

D O I：

10.1016/S0169-4332(03)00591-9

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：

Atomistic analysis and large-scale atomistic simulations using the Bozzolo-Ferrante-Smith (BFS) method for alloys were performed to investigate surface segregation in Ni-Pd alloys as a function of temperature, crystal face, and composition. Pd-enrichment of the first layer was observed in (I 1 1) and (10 0) surfaces, and enrichment of the top two layers occurred for (I 10) surfaces. In all cases, the segregation profile shows alternating planes enriched and depleted in Pd in a decreasing oscillatory profile. Based on atom-by-atom static energy calculations, an explanation for the observed surface features is presented in terms of competing chemical and strain energy effects. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：149 / 157

页数：9

共 16 条

[1]

*ASM INT, 1990, BIN ALL PHAS DIAGR

[2]

BERTOLINI JC, 1995, SURF SCI, V651, P331

[3] An introduction to the BFS method and its use to model binary NiAl alloys [J].