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Structure and stacking faults in layered Mg–Zn–Y alloys:A first-principles study

Datta, Aditi and Waghmare, UV and Ramamurty, U (2008) Structure and stacking faults in layered Mg–Zn–Y alloys:A first-principles study. In: Acta Materialia, 56 (11). pp. 2531-2539.

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We use first-principles density functional theory total energy calculations based on pseudo-potentials and plane- ave basis to assess stability of the periodic structures with different stacking sequences in Mg–Zn–Y alloys. For pure Mg, we find that the 6-layer $(6l)$ structure with the ABACAB stacking is most stable after the lowest energy hcp $(2l)$ structure with ABAB stacking. Addition of 2 at.% Y leads to stabilization of the structure to $6l$ sequence whereas the addition of 2 at.% Zn makes the $6l$ energetically comparable to that of the hcp.Stacking fault (SF) on the basal plane of $6l$ structure is higher in energy than that of the hcp $2l$ Mg, which further increases upon Y doping and decreases significantly with Zn doping. SF energy surface for the prismatic slip indicates activation of non-basal slip in alloys with a $6l$ structure. Charge density analysis shows that the $2l$ and $6l$ structures are electronically similar which might be a cause for better stability of $6l$ structure over a $4l$ sequence or other periodic structures. Thus, in an Mg–Zn–Y alloy, Y stabilizes the long periodicity,while its mechanical properties are further improved due to Zn doping.

Item Type: Journal Article
Publication: Acta Materialia
Publisher: Elsevier
Additional Information: Copyright of this article belongs to Elsevier.
Keywords: Magnesium alloys;Density functional theory (DFT);Crystal structure;Faults;Slip.
Department/Centre: Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited: 06 Aug 2008
Last Modified: 19 Sep 2010 04:48
URI: http://eprints.iisc.ac.in/id/eprint/15450

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