1ST-PRINCIPLES STUDY OF SURFACE SEGREGATION IN CU-NI ALLOYS

被引：44
|
作者：
PASTUREL, A
DRCHAL, V
KUDRNOVSKY, J
WEINBERGER, P
机构：
[1] CZECHOSLOVAK ACAD SCI, INST PHYS, CS-18040 PRAGUE 8, CZECHOSLOVAKIA
[2] VIENNA TECH UNIV, INST TECH ELEKTROCHEM, A-1060 VIENNA, AUSTRIA
来源：
PHYSICAL REVIEW B | 1993年 / 48卷 / 04期
关键词：
D O I：
10.1103/PhysRevB.48.2704
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A method coupling electronic structure calculations with Monte Carlo simulations has been developed to determine surface compositions in Cu-Ni alloys. The calculations are based on an effective Ising model with parameters as defined within the framework of the generalized perturbation method and as calculated by means of the tight-binding version of the linear-muffin-tin-orbital method. Properties of Cu-Ni bulk alloys are discussed in terms of bulk effective interatomic interactions. The composition profiles are obtained for the fcc (001) surface for three bulk compositions, namely, Cu75Ni25, Cu50Ni50, and Cu25Ni75. The major role played by the layer-dependent site-diagonal terms in the Ising model is emphasized. Our results are found to be in agreement with available experimental data.
引用
收藏
页码：2704 / 2710
页数：7
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