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Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation
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SYSNO ASEP 0450467 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation Author(s) Ma, D. (DE)
Friák, Martin (UFM-A) RID, ORCID
von Pezold, J. (DE)
Raabe, D. (DE)
Neugebauer, J. (DE)Number of authors 5 Source Title Acta Materialia. - : Elsevier - ISSN 1359-6454
Roč. 85, FEB (2015), s. 53-66Number of pages 14 s. Language eng - English Country GB - United Kingdom Keywords Solid-solution strengthening ; DFT ; Peierls–Nabarro model ; Ab initio ; Al alloys Subject RIV BM - Solid Matter Physics ; Magnetism Institutional support UFM-A - RVO:68081723 UT WOS 000348956800006 EID SCOPUS 84917691048 DOI 10.1016/j.actamat.2014.10.044 Annotation 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, s0, at 0 K and (ii) the energy barrier, DEb, against dislocation motion in a solid solution with randomly distributed solute atoms are created. With these two guideline maps, s0 at finite temperatures is predicted for other Al binary systems, and compared with available experiments, achieving good agreement. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2016
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