Predictions of attainable compositions of layered quaternary i-MAB phases and solid solution MAB phases
In: Nanoscale, Jg. 13 (2021), Heft 43, S. 18311-18321
Online
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Zugriff:
MAB phases are layered materials combining metallic and ceramic attributes. Their ternary compositions, however, have been limited to a few elemental combinations which makes controlled and tailored properties challenging. Inspired by the recent discovery of Mo4/3Y2/3AlB2 and Mo(4/3)Sc(2/3)AlB(2)i-MAB phases, i.e., quaternary layered MAB phases with in-plane chemical order, we perform an extensive first-principles study to explore formation of chemical order and solid-solutions upon metal alloying of M(2)AB(2) phases of 1092 compositions (M from group 3 to 9 and A = Al, Ga, In, Si, Ge, Sn). This large dataset provides 39 chemically ordered (i-MAB) and 52 solid solution (MAB) phases that are predicted to be thermodynamically stable at typical synthesis temperatures, of which a majority have not yet been experimentally reported. The possibility for realizing both i-MAB and solid solution MAB phases, combined with the multiple elemental combinations previously not observed in these boride-based materials, allows for an increased potential for property tuning and potential chemical exfoliation into 2D derivatives.
Titel: |
Predictions of attainable compositions of layered quaternary i-MAB phases and solid solution MAB phases
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Autor/in / Beteiligte Person: | Dahlqvist, Martin ; Rosén, Johanna |
Link: | |
Zeitschrift: | Nanoscale, Jg. 13 (2021), Heft 43, S. 18311-18321 |
Veröffentlichung: | 2021 |
Medientyp: | unknown |
ISSN: | 2040-3364 (print) ; 2040-3372 (print) |
DOI: | 10.1039/d1nr02552j |
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