Embedded atom method study of surface-confined Al on Ni(001)

被引：10

作者：

Bilic, A ^{[1
]}

King, BV ^{[1
]}

O'Connor, DJ ^{[1
]}

机构：

[1] Univ Newcastle, Dept Phys, Callaghan, NSW 2308, Australia

来源：

SURFACE SCIENCE | 1999年 / 442卷 / 02期

关键词：

alloys; aluminum; computer simulations; nickel; semi-empirical models and model calculations; surface diffusion;

D O I：

10.1016/S0039-6028(99)00925-5

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：

We have simulated the structure and energetics of thin films created by the deposition of Al onto Ni(001). The study has been carried out within the semi-empirical embedded atom (EAM) method, utilizing three sets of Ni-Al potentials. It is found that the dissolution of Al into the Ni bulk and the creation of a Ni3Al multilayer alloy is energetically favorable. However, a simulation of the kinetics shows that the surface penetration of Al takes place extremely slowly. Such kinetics turns out to be the decisive factor in the formation of the experimentally observed top layer c(2 x 2) phase in the submonolayer coverage regime. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：256 / 264

页数：9

共 18 条

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