Surface segregation of Pt in γ′-Ni3Al:: A first-principles study

被引：19
|
作者：
Jiang, C. [1 ]
Gleeson, B.
机构：
[1] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA
[2] US DOE, Ames Lab, Mat & Engn Phys Program, Ames, IA 50011 USA
来源：
ACTA MATERIALIA | 2007年 / 55卷 / 05期
关键词：
surface segregation; platinum; nickel alummides; point defects; first-principle electron theory;
D O I：
10.1016/j.actamat.2006.10.024
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We performed first-principles stab calculations based on the density functional theory to investigate the surface segregation behavior of Pt on the clean (100), (110) and (111) surfaces of gamma'-Ni3Al. The results clearly indicate that Pt has a strong tendency to surface segregate in all three low-index surface orientations. Such a conclusion is in complete agreement with a recent experimental finding that Pt segregates to the clean Ni3Al(111) surface. The tendency of Pt to surface segregate also helps to explain why Pt addition is beneficial to the oxidation resistance of Ni3Al. (c) 2006 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：1641 / 1647
页数：7
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