Effect of solute atoms on dislocation motion in Mg: an electronic structure perspective

Scientific Reports
T Tsuru, D C Chrzan

Abstract

Solution strengthening is a well-known approach to tailoring the mechanical properties of structural alloys. Ultimately, the properties of the dislocation/solute interaction are rooted in the electronic structure of the alloy. Accordingly, we compute the electronic structure associated with, and the energy barriers to dislocation cross-slip. The energy barriers so obtained can be used in the development of multiscale models for dislocation mediated plasticity. The computed electronic structure can be used to identify substitutional solutes likely to interact strongly with the dislocation. Using the example of a-type screw dislocations in Mg, we compute accurately the Peierls barrier to prismatic plane slip and argue that Y, Ca, Ti, and Zr should interact strongly with the studied dislocation, and thereby decrease the dislocation slip anisotropy in the alloy.

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Dec 13, 2005·Science·Dallas R Trinkle, Christopher Woodward
Aug 3, 2010·Nature Materials·Gerard Paul M LeysonChristopher F Woodward
Apr 26, 2012·Acta Biomaterialia·Yuncang LiPeter Hodgson
Dec 12, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·T TsuruY Kaji

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Citations

Nov 13, 2015·Scientific Reports·H LiuJ F Nie
Jul 7, 2015·Nature Materials·Andrew M Minor

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Software Mentioned

VESTA
Vienna Ab initio simulation package ( VASP )

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