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Dahlqvist, Martin; Thore, Andreas; Rosen, Johanna, E-mail: martin.dahlqvist@liu.se, E-mail: johanna.rosen@liu.se2018
AbstractAbstract
[en] With the recent discovery of in-plane chemically ordered MAX phases (i-MAX) of the general formula ()2 AC comes addition of non-traditional MAX phase elements. In the present study, we use density functional theory calculations to investigate the electronic structure, bonding nature, and mechanical properties of the novel (W2/3Sc1/3)2AlC and (W2/3Y1/3)2AlC i-MAX phases. From analysis of the electronic structure and projected crystal orbital Hamilton populations, we show that the metallic i-MAX phases have significant hybridization between W and C, as well as Sc(Y) and C states, indicative of strong covalent bonding. Substitution of Sc for Y (M 2) leads to reduced bonding strength for W–C and Al–Al interactions while M 2–C and M 2–Al interactions are strengthened. We also compare the Voigt–Reuss–Hill bulk, shear, and Young’s moduli along the series of M 1 = Cr, Mo, and W, and relate these trends to the bonding interactions. Furthermore, we find overall larger moduli for Sc-based i-MAX phases. (paper)
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Available from http://dx.doi.org/10.1088/1361-648X/aacc19; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
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