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Metals 2016, 6(7), 156; doi:10.3390/met6070156

First-Principles Study on the Structural Stability and Segregation Behavior of γ-Fe/Cr2N Interface with Alloying Additives M (M = Mn, V, Ti, Mo, and Ni)

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1
College of Materials Science and Engineering, Taiyuan University of Technology, No. 79, Yingze Street, Wanbolin District, Taiyuan 030024, China
2
Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Ministry of Education, Taiyuan 030024, China
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College of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China
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Taiyuan Iron & steel Co., Ltd., Taiyuan 030003, China
*
Author to whom correspondence should be addressed.
Academic Editor: Hugo F. Lopez
Received: 10 April 2016 / Revised: 31 May 2016 / Accepted: 29 June 2016 / Published: 9 July 2016
View Full-Text   |   Download PDF [2849 KB, uploaded 9 July 2016]   |  

Abstract

This study investigated the structural stability and electrochemical properties of alloying additives M (M = Mn, V, Ti, Mo, or Ni) at the γ-Fe(111)/Cr2N(0001) interface by the first-principles method. Results indicated that V and Ti were easily segregated at the γ-Fe(111)/Cr2N(0001) interface and enhanced interfacial adhesive strength. By contrast, Ni and Mo were difficult to segregate at the γ-Fe(111)/Cr2N(0001) interface. Moreover, the results of the work function demonstrated that alloying additives Mn reduced local electrochemical corrosion behavior of the γ-Fe(111)/Cr2N(0001) interface by cutting down Volta potential difference (VPD) between clean γ-Fe(111) and Cr2N(0001), while alloying additives V, Ti, Mo, and Ni at the γ-Fe(111)/Cr2N(0001) interface magnified VPD between clean γ-Fe(111) and Cr2N(0001), which were low-potential sites that usually serve as local attack initiation points. View Full-Text
Keywords: γ-Fe/Cr2N interface; segregation; adhesive behavior; electronchemical property; first-principles γ-Fe/Cr2N interface; segregation; adhesive behavior; electronchemical property; first-principles
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Huang, H.; Zhang, C.; Liu, J.; Li, Y.; Fang, X.; Li, J.; Han, P. First-Principles Study on the Structural Stability and Segregation Behavior of γ-Fe/Cr2N Interface with Alloying Additives M (M = Mn, V, Ti, Mo, and Ni). Metals 2016, 6, 156.

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