Theoretical Prediction and Synthesis of (Cr2/3Zr1/3)2AlC i-MAX Phase

Liugang Chen, Martin Dahlqvist, Thomas Lapauw, Bensu Tunca, Fei Wang, Jun Lu, Rahele Meshkian, Konstantina Lambrinou, Bart Blanpain, Jozef Vleugels, Johanna Rosen

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Abstract

Guided by predictive theory, a new compound with chemical composition (Cr2/3Zr1/3)2AlC was synthesized by hot pressing of Cr, ZrH2, Al, and C mixtures at 1300 °C. The crystal structure is monoclinic of space group C2/c and displays in-plane chemical order in the metal layers, a so-called i-MAX phase. Quantitative chemical composition analyses confirmed that the primary phase had a (Cr2/3Zr1/3)2AlC stoichiometry, with secondary Cr2AlC, AlZrC2, and ZrC phases and a small amount of Al-Cr intermetallics. A theoretical evaluation of the (Cr2/3Zr1/3)2AlC magnetic structure was performed, indicating an antiferromagnetic ground state. Also (Cr2/3Hf1/3)2AlC, of the same structure, was predicted to be stable.

Original languageEnglish
Pages (from-to)6237-6244
Number of pages8
JournalInorganic Chemistry
Volume57
Issue number11
Early online date11 May 2018
DOIs
Publication statusPublished - 4 Jun 2018
Externally publishedYes

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Chen, L., Dahlqvist, M., Lapauw, T., Tunca, B., Wang, F., Lu, J., ... Rosen, J. (2018). Theoretical Prediction and Synthesis of (Cr2/3Zr1/3)2AlC i-MAX Phase. Inorganic Chemistry, 57(11), 6237-6244. https://doi.org/10.1021/acs.inorgchem.8b00021