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

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Ma,  Duancheng
Theory and Simulation, Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Friák,  Martin
Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Academy of Sciences of the Czech Republic, Department of Structure of Materials - Electrical and magnetic properties, Brno, Czech Republic;

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von Pezold,  Johann
Microstructure, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Raabe,  Dierk
Microstructure Physics and Alloy 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

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-E4E1-4
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.