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Theoretical and Experimental Exploration of a Novel In-Plane Chemically Ordered (Cr<sub>2/3</sub>M<sub>1/3</sub>)<sub>2</sub>AlC <i>i</i>-MAX Phase with M = Sc and Y

Jun LuThin Film Physics, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, SwedenAndreas ThoreThin Film Physics, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, SwedenRahele MeshkianThin Film Physics, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, SwedenQuanzheng TaoThin Film Physics, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, SwedenLars HultmanThin Film Physics, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, SwedenJohanna RosénThin Film Physics, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden
2017en
ABI

Annotatsiya

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.

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DOI
10.1021/acs.cgd.7b00642

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