Origin of Chemically Ordered Atomic Laminates ( i-MAX): Expanding the Elemental Space by a Theoretical/Experimental Approach

ACS Nano
Martin DahlqvistJ Rosen

Abstract

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 (Mo2/3 M1/32)2 AC (where M2 = 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)2GaC and (Mo2/3Y1/3)2GaC were experimentally verified, displaying the characteristic in-plane chemical order of Mo and Sc/Y and Kagomé-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...Continue Reading

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Apr 11, 2018·Advanced Materials·Rahele MeshkianJohanna Rosen

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Citations

Jun 6, 2019·Nanoscale·Mohammad KhazaeiSeiji Yunoki
Jul 28, 2019·Nanoscale·Jimmy ThörnbergJohanna Rosen
Nov 21, 2020·Advanced Materials·Fangwang MingHusam N Alshareef
Mar 9, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Rasoul KhaledialidustiJunjie Wang
Oct 14, 2020·Journal of the American Chemical Society·Martin DahlqvistJohanna Rosen
Aug 29, 2019·ACS Nano·Yury Gogotsi, Babak Anasori
Aug 24, 2021·Advanced Materials·Yi WeiBin Xu

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