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

页码：1641 / 1647

页数：7

共 50 条

[21] First-principles calculations and XPS measurements of gold segregation at the Cu3Au(111) surface [J].

Moreira, Marcos Dionizio ;

Fontes, Giselle N. ;

Niehus, Horst ;

Achete, Carlos A. ;

Capaz, Rodrigo B. .

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 2012, 30 (05)

[22] A combined first-principles and experimental study of the lattice site preference of Pt in B2NiAl [J].

Jiang, C ;

Besser, MF ;

Sordelet, DJ ;

Gleeson, B .

ACTA MATERIALIA, 2005, 53 (07) :2101-2109

[23] First-principles theory and microcalorimetry of CO adsorption on the {211} surfaces of Pt and Ni [J].

Karmazyn, AD ;

Fiorin, V ;

Jenkins, SJ ;

King, DA .

SURFACE SCIENCE, 2003, 538 (03) :171-183

[24] Pt effect on early stage oxidation behaviour of Pt-diffused γ-Ni/γ′-Ni3Al coatings [J].

Liu, Chen ;

Chen, Ying ;

Eggeman, Alexander S. ;

Brewster, G. ;

Xiao, Ping .

ACTA MATERIALIA, 2020, 189 :232-247

[25] First-principles calculations and thermodynamic modeling of the Al-Pt binary system [J].

Kim, D. E. ;

Manga, V. R. ;

Prins, S. N. ;

Liu, Z. -K. .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2011, 35 (01) :20-29

[26] The scaling behavior of sputtered Ni3Al coatings with and without Pt modification [J].

Niu, Jianmin ;

Wang, Wen ;

Zhu, Shenglong ;

Wang, Fuhui .

CORROSION SCIENCE, 2012, 58 :115-120

[27] First-Principles Study on Stability and Electronic Structures of Pt-Rh Bimetallic Nanoparticles [J].

Yuge, Koretaka ;

Ichikawa, Takayuki ;

Kawai, Jun .

MATERIALS TRANSACTIONS, 2010, 51 (02) :321-324

[28] First-principles computation of surface segregation in L10 CoPt magnetic nanoparticles [J].

Liu, Zhenyu ;

Lei, Yinkai ;

Wang, Guofeng .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2016, 28 (26)

[29] Availability of surface boron species in improved oxygen reduction activity of Pt catalysts: A first-principles study [J].

Zhang, Libo ;

Zhou, Gang .

JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (14)

[30] Microstructure investigations of Pt-modified γ′-Ni3Al + γ-Ni coatings on Ni-based superalloys [J].

Cao, Guanghui ;

Ou, Taoping ;

Jiang, Hua ;

Russell, Alan M. .

JOURNAL OF MATERIALS RESEARCH, 2010, 25 (06) :1191-1195

← 1 2 3 4 5 →