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Origin of Chemically Ordered Atomic Laminates (i-MAX): Expanding the Elemental Space by a Theoretical/Experimental Approach
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, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-2837-3656
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2018 (English)In: ACS Nano, ISSN 1936-0851, E-ISSN 1936-086X, Vol. 12, no 8, p. 7761-7770Article in journal (Refereed) Published
Abstract [en]

With increased chemical diversity and structural complexity comes the opportunities for innovative materials possessing advantageous properties. Herein, we combine predictive first-principles calculations with experimental synthesis, to explore the origin of formation of the atomically laminated i-MAX phases. By probing (Mo2/3M1/32)(2)AC (where M-2 = Sc, Y and A = Al, Ga, In, Si, Ge, In), we predict seven stable i-MAX phases, five of which should have a retained stability at high temperatures. (Mo2/3Sc1/3)(2)GaC and (Mo2/3Y1/3)(2)GaC were experimentally verified, displaying the characteristic in-plane chemical order of Mo and Sc/Y and Kagome-like ordering of the A-element. We suggest that the formation of i-MAX phases requires a significantly different size of the two metals, and a preferable smaller size of the A-element. Furthermore, the population of antibonding orbitals should be minimized, which for the metals herein (Mo and Sc/Y) means that A elements from Group 13 (Al, Ga, In) are favored over Group 14 (Si, Ge, Sn). Using these guidelines, we foresee a widening of elemental space for the family of i-MAX phases and expect more phases to be synthesized, which will realize useful properties. Furthermore, based on i-MAX phases as parent materials for 2D MXenes, we also expect that the range of MXene compositions will be expanded.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2018. Vol. 12, no 8, p. 7761-7770
Keywords [en]
DFT; materials synthesis. i-MAX; chemical order; atomic laminate; HR-STEM
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-151512DOI: 10.1021/acsnano.8b01774ISI: 000443525600030PubMedID: 30016074OAI: oai:DiVA.org:liu-151512DiVA, id: diva2:1250617
Note

Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation [KAW 2015.0043]; Swedish Research council [621-2012-4425, 621-2013-4018, 642-2013-8020]

Available from: 2018-09-24 Created: 2018-09-24 Last updated: 2018-10-19

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