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Theoretical and Experimental Exploration of a Novel In-Plane Chemically Ordered (Cr2/3M1/3)2AlC i‑MAX Phase with M = Sc and Y

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journal contribution
posted on 26.09.2017, 00:00 by J. Lu, A. Thore, R. Meshkian, Q. Tao, L. Hultman, J. Rosen
We have uncovered two inherently laminated transition metal carbides, (Cr2/3Sc1/3)2AlC and (Cr2/3Y1/3)2AlC, which display in-plane chemical order in the carbide sheet and a Kagomé pattern in the Al layer. The phases belong to the most recently discovered family of so-called i-MAX phases. The materials were synthesized and the crystal structures were evaluated by means of analytical high resolution scanning transmission electron microscopy, selected area electron diffraction, and X-ray diffraction Rietveld refinement. An orthorhombic structure of space group Cmcm (#63) and a monoclinic structure of space group C2/c (#15) are solved. The compounds were investigated by first-principles calculations based on density functional theory, suggesting close to degenerate anti-ferro- and ferromagnetic spin states, dynamical and mechanical stability, and a Voigt bulk modulus in the range 134–152 GPa.