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Theoretical and Experimental Exploration of a Novel In-Plane Chemically Ordered (Cr2/3M1/3)(2)AIC i-MAX Phase with M = Sc and Y
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. 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.
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2017 (English)In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 17, no 11, 5704-5711 p.Article in journal (Refereed) Published
Abstract [en]

We have uncovered two inherently laminated transition metal carbides, (Cr2/3Sc1/3)(2)A1C and (Cr2/3Y1/3)(2)A1C, which display in-plane chemical order in the carbide sheet and a Kagome 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.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2017. Vol. 17, no 11, 5704-5711 p.
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-143245DOI: 10.1021/acs.cgd.7b00642ISI: 000414506300016OAI: oai:DiVA.org:liu-143245DiVA: diva2:1160430
Note

Funding Agencies|Swedish Foundation for Strategic Research (SSF) through the Synergy Grant FUN-CASE; Knut and Alice Wallenberg (KAW) Foundation [KAW 2015.0043]; Swedish Research council [621-2012-4425, 2013-4018, 642-2013-8020]

Available from: 2017-11-27 Created: 2017-11-27 Last updated: 2017-11-27

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Lu, JunThore, AndreasMeshkian, RaheleTao, QuanzhengHultman, LarsRosén, Johanna
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Thin Film PhysicsFaculty of Science & EngineeringDepartment of Physics, Chemistry and Biology
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Inorganic Chemistry

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