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  Multiscale description of dislocation induced nano-hydrides

Leyson, G., Grabowski, B., & Neugebauer, J. (2015). Multiscale description of dislocation induced nano-hydrides. Acta Materialia, 89, 50-59. doi:10.1016/j.actamat.2015.01.057.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-F690-2 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-F691-F
Genre: Journal Article

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 Creators:
Leyson, Gerard1, Author              
Grabowski, Blazej1, Author              
Neugebauer, Jörg2, Author              
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Dislocations; Hydrogen; Hydrogen embrittlement; Hydrogen enhanced local plasticity, HELP; Nickel
 Abstract: The interaction of hydrogen with the core and the strain field of edge dislocations is studied using a multiscale approach. We have therefore developed a combined thermodynamic and analytical model with full atomistic resolution that allows to quantify the local hydrogen concentration around the dislocation core as a function of temperature and hydrogen chemical potential. This model takes, as input, information from atomistic calculations, such as hydrogen-hydrogen interaction and the dislocation core structure, and faithfully reproduces results from a computationally much more expensive fully atomistic approach that combines the Embedded Atom Method with Monte Carlo simulations. The onset of nano-hydride formation and with it the activation of hydrogen enhanced local plasticity (HELP) is predicted through a parametric study of the hydride size as a function of temperature and bulk hydrogen concentration. The study reveals a sharp transition between hydride forming and non-hydride forming regimes. The transition between these two regimes corresponds to a critical hydrogen chemical potential μHc related to the nano-hydride nucleus of the system. © 2015 Acta Materialia Inc.

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Language(s): eng - English
 Dates: 2015-05-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1016/j.actamat.2015.01.057
 Degree: -

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Title: Acta Materialia
  Abbreviation : Acta Mater.
Source Genre: Journal
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Publ. Info: Tarrytown, NY : Pergamon
Pages: - Volume / Issue: 89 Sequence Number: - Start / End Page: 50 - 59 Identifier: ISSN: 1359-6454
CoNE: /journals/resource/954928603100