Atomistic modeling of surface and bulk properties of Cu, Pd and the Cu-Pd system

被引：43

作者：

Bozzolo, G

Garcés, JE

Noebe, RD

Abel, P

Mosca, HO

机构：

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

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

[3] Ctr Atom Bariloche, RA-8400 San Carlos De Bariloche, Rio Negro, Argentina

[4] Comis Nacl Energia Atom, RA-1429 Buenos Aires, DF, Argentina

来源：

PROGRESS IN SURFACE SCIENCE | 2003年 / 73卷 / 4-8期

基金：

美国国家航空航天局;

关键词：

copper; palladium; surface energies; segregation; surface relaxation; surface alloys; alloy surfaces; solid solution; order-disorder transitions; computational methods;

D O I：

10.1016/j.progsurf.2003.08.034

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：

The BFS method for alloys is applied to the study of the Cu-Pd system. A variety of issues are analyzed and discussed, including the properties of pure Cu or Pd crystals (surface energies, surface relaxations), Pd/Cu and Cu/Pd surface alloys, segregation of Pd (or Cu) in Cu (or Pd), concentration dependence of the lattice parameter of the high temperature fcc CuPd solid solution, the formation and properties of low temperature ordered phases, and order-disorder transition temperatures. Emphasis is made on the ability of the method to describe these properties on the basis of a minimum set of BFS universal parameters that uniquely characterize the Cu-Pd system. (C) 2003 Elsevier Ltd. All rights reserved.

引用

页码：79 / 116

页数：38

共 110 条

[1] OSCILLATORY RELAXATION OF THE CU(110) SURFACE [J].