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Quantitative prediction of solute strengthening in aluminium alloys

Nature Materials volume 9, pages 750–755 (2010)Cite this article

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Abstract

Despite significant advances in computational materials science, a quantitative, parameter-free prediction of the mechanical properties of alloys has been difficult to achieve from first principles. Here, we present a new analytic theory that, with input from first-principles calculations, is able to predict the strengthening of aluminium by substitutional solute atoms. Solute–dislocation interaction energies in and around the dislocation core are first calculated using density functional theory and a flexible-boundary-condition method. An analytic model for the strength, or stress to move a dislocation, owing to the random field of solutes, is then presented. The theory, which has no adjustable parameters and is extendable to other metallic alloys, predicts both the energy barriers to dislocation motion and the zero-temperature flow stress, allowing for predictions of finite-temperature flow stresses. Quantitative comparisons with experimental flow stresses at temperature T=78 K are made for Al–X alloys (X=Mg, Si, Cu, Cr) and good agreement is obtained.

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Figure 1: Solute–dislocation interaction energy U(xi,yj) versus solute position (xi,yj) for Mg, Cr, Si and Cu solutes.
Figure 2
Figure 3: Total energy per unit length ΔEtot/L versus roughening amplitude w for an Al alloy containing 5% Mg.

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Acknowledgements

Support for this work was provided through the GM/Brown Collaborative Research Lab on Computational Materials Research, with further support through the NSF Materials Research Science and Engineering Center at Brown on Micro- and Nano-Mechanics of Materials (grant DMR-0520651).

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Authors and Affiliations

  1. Division of Engineering, Brown University, Providence, Rhode Island 02912, USA

    Gerard Paul M. Leyson & William A. Curtin

  2. General Motors Technical Center, 30500 Mound Rd., Warren, Michigan 48090-9055, USA

    Louis G. Hector Jr

  3. USAF, Res Lab, Mat and Mfg Directorate, AFRL, RXLM, Wright Patterson AFB, Ohio 45433, USA

    Christopher F. Woodward

Authors
  1. Gerard Paul M. Leyson
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  2. William A. Curtin
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  3. Louis G. Hector Jr
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  4. Christopher F. Woodward
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Contributions

W.A.C., L.G.H.Jr and C.F.W. designed the research plan; G.P.M.L., L.G.H.Jr and C.F.W. carried out various aspects of the quantum energy calculations; G.P.M.L. and W.A.C. developed the analytic strengthening model; G.P.M.L., W.A.C. and L.G.H.Jr wrote the paper.

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Correspondence to William A. Curtin.

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The authors declare no competing financial interests.

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Leyson, G., Curtin, W., Hector, L. et al. Quantitative prediction of solute strengthening in aluminium alloys. Nature Mater 9, 750–755 (2010). https://doi.org/10.1038/nmat2813

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