Theoretical prediction and synthesis of (Cr₂⁄₃Zr₁⁄₃)₂AlC i‑MAX phase

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.

Publication year:2018

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BOF-publication weight:3

CSS-citation score:2

Authors:International

Authors from:Government, Higher Education

Accessibility:Open