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  Atomistic simulations of carbon diffusion and segregation in α-iron grain boundaries

Hendy, M., Hatem, T. M., & El-Awady, J. A. (2018). Atomistic simulations of carbon diffusion and segregation in α-iron grain boundaries. In Minerals, Metals and Materials Series (pp. 323-332). Springer International Publishing.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E85C-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E861-C
Genre: Conference Paper

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 Creators:
Hendy, Mohamed1, Author              
Hatem, Tarek M.2, 3, Author              
El-Awady, Jaafar A.4, Author              
Affiliations:
1Department of Mechanical Engineering, The British University in Egypt, El-Sherouk City, Cairo, Egypt, persistent22              
2Centre for Simulation Innovation and Advanced Manufacturing, The British University in Egypt, El-Sherouk City, Cairo, Egypt, persistent22              
3Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, escidoc:1863381              
4Department of Mechanical Engineering, Whiting School of Engineering, Johns Hopkins University, Baltimore, MD, USA, persistent22              

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Free keywords: Alloying; Alloying elements; Carbon; Crystal lattices; Grain (agricultural product); Grain boundaries; Iron; Mechanical properties; Polycrystalline materials; Surface segregation, Angular deviations; Atomistic simulations; Carbon diffusion; Coincidence lattices; Coincidence site lattices; Engineering materials; Molecular statics; Segregation energies, Segregation (metallography)
 Abstract: Abstract Polycrystalline materials’ mechanical properties and failure modes depend on many factors that include segregation of different alloying elements as well as its grain boundaries (GBs) structure. Understanding the parameters affecting the diffusion and binding of alloying elements within GBs will allow enhancing the mechanical properties of the commercial engineering materials and developing interface dominant materials. In practice, the coincidence site lattice (CSL) GBs are experiencing deviations from their ideal configurations. Consequently, this will change the atomic structural integrity by superposition of sub-boundary dislocation networks on the ideal CSL interfaces. For this study, ideal ∑3 GB structures and their angular deviations in BCC iron within the range of Brandon criterion will be studied comprehensively using molecular statics (MS) simulations. GB segregation energy and free surface segregation energies are calculated for carbon atoms. Rice-Wang model will be used to assess the embrittlement impact variation over the deviation angles. © The Minerals, Metals Materials Society 2018.

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Language(s): eng - English
 Dates: 2018
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISBN: 9783319725253
DOI: 10.1007/978-3-319-72526-0_30
BibTex Citekey: Hendy2018323
 Degree: -

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Title: 147th Annual Meeting and Exhibition of the Minerals, Metals and Materials Society, TMS 2018
Place of Event: Phoenix, AZ, USA
Start-/End Date: 2018-03-11 - 2018-03-15

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Title: Minerals, Metals and Materials Series
Source Genre: Proceedings
 Creator(s):
Affiliations:
Publ. Info: Springer International Publishing
Pages: - Volume / Issue: Part F12 Sequence Number: - Start / End Page: 323 - 332 Identifier: ISSN: 23671181