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

doi:10.1021/acs.inorgchem.8b00021

Theoretical Prediction and Synthesis of (Cr_2/3Zr_1/3)₂AlC i-MAX Phase

Inorg Chem. 2018 Jun 4;57(11):6237-6244. doi: 10.1021/acs.inorgchem.8b00021. Epub 2018 May 11.

Authors

Liugang Chen¹, Martin Dahlqvist², Thomas Lapauw^{1

3}, Bensu Tunca^{1

3}, Fei Wang¹, Jun Lu², Rahele Meshkian², Konstantina Lambrinou³, Bart Blanpain¹, Jozef Vleugels¹, Johanna Rosen²

Affiliations

¹ Department of Materials Engineering , KU Leuven , Kasteelpark Arenberg 44 , B-3001 Leuven , Belgium.
² Department of Physics, Chemistry, and Biology , Linköping University , SE-581 83 Linköping , Sweden.
³ SCK•CEN , Boeretang 200 , B2400 Mol , Belgium.

PMID: 29749734
DOI: 10.1021/acs.inorgchem.8b00021

Abstract

Guided by predictive theory, a new compound with chemical composition (Cr_2/3Zr_1/3)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 (Cr_2/3Zr_1/3)₂AlC stoichiometry, with secondary Cr₂AlC, AlZrC₂, and ZrC phases and a small amount of Al-Cr intermetallics. A theoretical evaluation of the (Cr_2/3Zr_1/3)₂AlC magnetic structure was performed, indicating an antiferromagnetic ground state. Also (Cr_2/3Hf_1/3)₂AlC, of the same structure, was predicted to be stable.