Theoretical Prediction and Synthesis of (Cr<sub>2/3</sub>Zr<sub>1/3</sub>)<sub>2</sub>AlC <i>i</i>-MAX Phase
Liugang ChenDepartment of Materials Engineering, KU Leuven, Kasteelpark Arenberg 44, B-3001 Leuven, BelgiumMartin DahlqvistDepartment of Physics, Chemistry, and Biology, Linköping University, SE-581 83 Linköping, SwedenThomas LapauwDepartment of Materials Engineering, KU Leuven, Kasteelpark Arenberg 44, B-3001 Leuven, BelgiumBensu TuncaDepartment of Materials Engineering, KU Leuven, Kasteelpark Arenberg 44, B-3001 Leuven, BelgiumFei WangDepartment of Materials Engineering, KU Leuven, Kasteelpark Arenberg 44, B-3001 Leuven, BelgiumJoan LuDepartment of Physics, Chemistry, and Biology, Linköping University, SE-581 83 Linköping, SwedenRahele MeshkianDepartment of Physics, Chemistry, and Biology, Linköping University, SE-581 83 Linköping, SwedenKonstantina LambrinouSCK•CEN, Boeretang 200, B2400 Mol, BelgiumBart BlanpainDepartment of Materials Engineering, KU Leuven, Kasteelpark Arenberg 44, B-3001 Leuven, BelgiumJef VleugelsDepartment of Materials Engineering, KU Leuven, Kasteelpark Arenberg 44, B-3001 Leuven, BelgiumJohanna RosénDepartment of Physics, Chemistry, and Biology, Linköping University, SE-581 83 Linköping, Sweden
2018en
ABI
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.
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