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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)

by Hui Huang 1,2, Caili Zhang 1,2, Jie Liu 3, Yue Li 1,2, Xudong Fang 4, Jianchun Li 1,2,4 and Peide Han 1,2,*
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
3
College of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China
4
Taiyuan Iron & steel Co., Ltd., Taiyuan 030003, China
*
Author to whom correspondence should be addressed.
Academic Editor: Hugo F. Lopez
Metals 2016, 6(7), 156; https://doi.org/10.3390/met6070156
Received: 10 April 2016 / Revised: 31 May 2016 / Accepted: 29 June 2016 / Published: 9 July 2016
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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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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