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.
引用
收藏
页数：4
相关论文
共 50 条
  • [1] First-principles determination of the α-α′ interfacial energy in Fe-Cr alloys
    Lu, Song
    Hu, Qing-Miao
    Yang, Rui
    Johansson, Borje
    Vitos, Levente
    [J]. PHYSICAL REVIEW B, 2010, 82 (19)
  • [2] First-principles study of elastic properties of Cr- and Fe-rich Fe-Cr alloys
    Razumovskiy, Vsevolod I.
    Ruban, Andrei V.
    Korzhavyi, Pavel A.
    [J]. PHYSICAL REVIEW B, 2011, 84 (02)
  • [3] Twinning pathways in Fe and Fe-Cr alloys from first-principles theory
    Wang, Ci
    Schonecker, Stephan
    Li, Wei
    Yang, Yaochun
    Hu, Qing-Miao
    Vitos, Levente
    [J]. ACTA MATERIALIA, 2021, 215
  • [4] First-principles atomistic study of surfaces of Fe-rich Fe-Cr
    Ropo, M.
    Kokko, K.
    Airiskallio, E.
    Punkkinen, M. P. J.
    Hogmark, S.
    Kollar, J.
    Johansson, B.
    Vitos, L.
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (26)
  • [5] Mechanical properties of bcc Fe-Cr alloys by first-principles simulations
    Xiao-qing Li
    Ji-jun Zhao
    Jing-cheng Xu
    [J]. Frontiers of Physics, 2012, 7 : 360 - 365
  • [6] Mechanical properties of bcc Fe-Cr alloys by first-principles simulations
    Li, Xiao-qing
    Zhao, Ji-jun
    Xu, Jing-cheng
    [J]. FRONTIERS OF PHYSICS, 2012, 7 (03) : 360 - 365
  • [7] First-principles study of chromium diffusion in the ferritic Fe-Cr alloy
    Wang, Li-Peng
    Yang, Wen
    Ma, Zhang-Bo
    Zhu, Jia-Hong
    Li, Yong-Tang
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2020, 181
  • [8] Carbon impurity dissolution and migration in bcc Fe-Cr: First-principles calculations
    Sandberg, Nils
    Henriksson, Krister O. E.
    Wallenius, Jan
    [J]. PHYSICAL REVIEW B, 2008, 78 (09):
  • [9] Effects of B on the Segregation Behavior of Mo at the Fe-Cr(111)/Cr2O3(0001) Interface: A First-Principles Study
    Zhang, Yanlu
    Zhang, Caili
    Zhang, Zhuxia
    Dong, Nan
    Wang, Jian
    Liu, Ying
    Lei, Zhibo
    Han, Peide
    [J]. METALS, 2020, 10 (05)
  • [10] The helium effect at grain boundaries in Fe-Cr alloys: A first-principles study
    Zemla, M. R.
    Wrobel, J. S.
    Wejrzanowski, T.
    Nguyen-Manh, D.
    Kurzydlowski, K. J.
    [J]. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2017, 393 : 118 - 121
12345