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

Chen LG; Dahlqvist M; Lapauw T; Tunca B; Wang F; Lu J; Meshkian R; Lambrinou K; Blanpain B; Vleugels J; Rosen J

Inorganic Chemistry, Vol.57, No.11, 6237-6244, 2018

DOI10.1021/acs.inorgchem.8b00021 Export Citation

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

Chen LG, Dahlqvist M, Lapauw T, Tunca B, Wang F, Lu J, Meshkian R, Lambrinou K, Blanpain B, Vleugels J, Rosen J

Guided by predictive theory, a new compound with chemical composition (Cr2/3Zr1/3)(2)AlC was synthesized by hot pressing of Cr, ZrH2, Al, and C mixtures at 1300 degrees 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)(2)AlC stoichiometry, with secondary Cr2AlC, AlZrC2, and ZrC phases and a small amount of Al-Cr intermetallics. A theoretical evaluation of the (Cr2/3Zr1/3)(2)AlC magnetic structure was performed, indicating an antiferromagnetic ground state. Also (Cr2/3Zr1/3)(2)AlC, of the same structure, was predicted to be stable.