Cr segregation at the Fe-Cr surface: A first-principles GGA investigation

被引：47
|
作者：
Geng, WT [1 ]
机构：
[1] Pohang Univ Sci & Technol, Dept Chem, Pohang 790784, South Korea
来源：
PHYSICAL REVIEW B | 2003年 / 68卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.68.233402
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The segregation of Cr at the Fe-Cr alloy surface is essential in the formation of a thin, corrosion-resistant oxide film. Recent angle-resolved x-ray photoelectron spectroscopy measurements indicated Cr segregation at a high temperature in vacuum. However, two independent ab initio density functional theory calculations within the local density approximation (LDA) suggested no segregation. We have calculated the segregation energy for Cr at the Fe-Cr(001) surface using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA). Our GGA results support the previous LDA investigations. The disagreement between experiment and theory remains unresolved.
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页数：4
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