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

Bauer, Klaus-Dieter; Todorova, Mira; Hingerl, Kurt; Neugebauer, Jörg

doi:10.1016/j.actamat.2015.02.018

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

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Bauer, Klaus-Dieter
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Altenbergerstr. 69, A-4040 Linz, Austria;

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Todorova, Mira
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Neugebauer, Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

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.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0027-F682-2

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.