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

Acta Materialia, Volume 85, 15 February 2015, Pages 53–66.

Duancheng Ma^{1, ,} , Martin Friák^1,2, Johann von Pezold¹, Dierk Raabe¹, Jörg Neugebauer¹

 

1. Max-Planck-Institut für Eisenforschung, Max-Planck-Str. 1, 40237 Düsseldorf, Germany and
2. Institute of Physics of Materials, Academy of Sciences of the Czech Republic, v.v.i, Zi zkova 22, Brno, Czech Republic.

 

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, _τ0, at 0 K and (ii) the energy barrier, {DELTA}_Eb, against dislocation motion in a solid solution with randomly distributed solute atoms are created. With these two guideline maps, _τ0 at finite temperatures is predicted for other Al binary systems, and compared with available experiments, achieving good agreement.

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Significance statement

Metallurgical engineers and physicists at Max-Planck Institut für Eisenforschung GmbH embarked an adventure to explore a computational approach for predicting solid solution strengthening. The proposed approach merges the advantages, and avoids the disadvantages of the current approaches which are either qualitatively/quantitatively inaccurate or computationally inefficient. Based the approach established in this study, in their follow-up work (to be submitted for publication), the compositional trend of the solid solution strengthening on the Periodic Table is identified. (contact: Dr. Ing Duancheng Ma, [email protected])