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  A first principles investigation of zine induced embrittlement at grain boundaries in bcc iron

Bauer, K.-D., Todorova, M., Hingerl, K., & Neugebauer, J. (2015). A first principles investigation of zine induced embrittlement at grain boundaries in bcc iron. Acta Materialia, 90, 69-76. doi:10.1016/j.actamat.2015.02.018.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-F682-2 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-F688-5
Genre: Journal Article

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 Creators:
Bauer, Klaus-Dieter1, 2, Author              
Todorova, Mira1, Author              
Hingerl, Kurt2, Author              
Neugebauer, Jörg1, Author              
Affiliations:
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
2Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Altenbergerstr. 69, A-4040 Linz, Austria, ou_persistent22              

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Free keywords: Grain boundary; Liquid metal embrittlement; Iron
 Abstract: Using density-functional theory calculations we study the embrittling behaviour of liquid Zn in the View the MathML sourceΣ3[111]60° and the View the MathML sourceΣ5[100]36.8° symmetric tilt grain boundaries in bcc iron (ferrite). Investigating Zn induced changes in energetics of the grain boundaries and their associated free surfaces we utilise both a canonical and a grand-canonical thermodynamic model to discuss the embrittling behaviour of liquid zinc. Our results show that Zn wetting significantly destabilises the grain boundaries, but the conclusion which GB is more susceptible to embrittlement depends on the mechanism, as well as on the concentration.

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Language(s): eng - English
 Dates: 2015-05-15
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1016/j.actamat.2015.02.018
 Degree: -

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Title: Acta Materialia
  Abbreviation : Acta Mater.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Tarrytown, NY : Pergamon
Pages: - Volume / Issue: 90 Sequence Number: - Start / End Page: 69 - 76 Identifier: ISSN: 1359-6454
CoNE: /journals/resource/954928603100