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Density Functional Study of the β″ Phase in Al-Mg-Si Alloys

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Abstract

The β″ phase is the major hardening precipitate in Al-Mg-Si alloys. It was studied by atomistic calculations based on density functional theory (DFT), using an atomistic model where the precipitate was embedded in an Al matrix. This allowed quantifying and visualizing the coherency strain in the matrix and within the precipitates. The elastic strain was found to decrease exponentially in the matrix as a function of distance from the precipitate interface. The formation enthalpy of several different chemical compositions of β″ was calculated, and the most stable composition was found to be Mg5Al2Si4. A study of the calculated valence charge density and electron localization function showed that the covalency network between Si-atoms in the precipitate structure is broken when the precipitate contains Al.

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Acknowledgments

Computation time from the NOTUR consortium is gratefully acknowledged.

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Authors and Affiliations

  1. Gjøvik University College, Teknologiveien 22, 2815, Gjøvik, Norway

    Per Harald Ninive (PhD student) & Are Strandlie (Professor)

  2. SINTEF Materials and Chemistry, Blindern, P. O. Box 124, 0314, Oslo, Norway

    Ole Martin Løvvik (Professor)

  3. Department of Physics, University of Oslo, Gaustadalleen 21, 0349, Oslo, Norway

    Ole Martin Løvvik (Professor)

Authors
  1. Per Harald Ninive
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  2. Ole Martin Løvvik
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  3. Are Strandlie
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Corresponding author

Correspondence to Ole Martin Løvvik.

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Manuscript submitted August 7, 2013.

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Ninive, P.H., Løvvik, O.M. & Strandlie, A. Density Functional Study of the β″ Phase in Al-Mg-Si Alloys. Metall Mater Trans A 45, 2916–2924 (2014). https://doi.org/10.1007/s11661-014-2214-4

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