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  Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation

Ma, D., Friák, M., von Pezold, J., Raabe, D., & Neugebauer, J. (2015). Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation. Acta Materialia, 85, 53-66. doi:10.1016/j.actamat.2014.10.044.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-E4E1-4 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-E4E2-2
Genre: Journal Article

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 Creators:
Ma, Duancheng1, Author              
Friák, Martin2, 3, Author              
von Pezold, Johann4, Author              
Raabe, Dierk5, Author              
Neugebauer, Jörg6, Author              
Affiliations:
1Theory and Simulation, Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863392              
2Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863338              
3Academy of Sciences of the Czech Republic, Department of Structure of Materials - Electrical and magnetic properties, Brno, Czech Republic, ou_persistent22              
4Microstructure, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863344              
5Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863381              
6Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Ab initio; Al alloys; DFT; Peierls-Nabarro model; Solid-solution strengthening
 Abstract: We propose an approach for the computationally efficient and quantitatively accurate prediction of solid-solution strengthening. It combines the 2-D Peierls-Nabarro model and a recently developed solid-solution strengthening model. Solid-solution strengthening is examined with Al-Mg and Al-Li as representative alloy systems, demonstrating a good agreement between theory and experiments within the temperature range in which the dislocation motion is overdamped. Through a parametric study, two guideline maps of the misfit parameters against (i) the critical resolved shear stress, tau(0), at 0 K and (ii) the energy barrier, Delta E-b, against dislocation motion in a solid solution with randomly distributed solute atoms are created. With these two guideline maps, tau(0) at finite temperatures is predicted for other Al binary systems, and compared with available experiments, achieving good agreement. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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Language(s): eng - English
 Dates: 2015-02-15
 Publication Status: Published in print
 Pages: 14
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 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: 85 Sequence Number: - Start / End Page: 53 - 66 Identifier: ISSN: 1359-6454
CoNE: /journals/resource/954928603100