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Electronic structure, bonding characteristics, and mechanical properties in (W2/3Sc1/3)(2)AIC and (W2/3Y1/3)(2)AIC i-MAX phases from first-principles calculations
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-5036-2833
Linköping University, Faculty of Science & Engineering. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
2018 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, no 30, article id 305502Article in journal (Refereed) Published
Abstract [en]

With the recent discovery of in-plane chemically ordered MAX phases (i-MAX) of the general formula ((M2/3M1/32)-M-1)(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)(2)AlC and (W2/3Y1/3)(2)AlC 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 Youngs 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.

Place, publisher, year, edition, pages
Institute of Physics and Engineering in Medicine, 2018. Vol. 30, no 30, article id 305502
Keywords [en]
atomic laminate; MAX phase; chemical order; electronic structure; first-principles calculations; bond analysis
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-149843DOI: 10.1088/1361-648X/aacc19ISI: 000437420900001PubMedID: 29893717OAI: oai:DiVA.org:liu-149843DiVA, id: diva2:1273155
Note

Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation [KAW 2015.0043]; Swedish Foundation for Strategic Research (SSF) [EM16-0004]

Available from: 2018-08-02 Created: 2018-12-20 Last updated: 2018-08-20

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Dahlqvist, MartinThore, AndreasRosén, Johanna

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