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.

LanguageEnglish
Pages6237-6244
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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chemical composition
hot pressing
synthesis
predictions
intermetallics
stoichiometry
Magnetic structure
Hot pressing
Chemical analysis
Stoichiometry
Ground state
crystal structure
Intermetallics
ground state
evaluation
Crystal structure
Metals
metals

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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
Chen, Liugang ; Dahlqvist, Martin ; Lapauw, Thomas ; Tunca, Bensu ; Wang, Fei ; Lu, Jun ; Meshkian, Rahele ; Lambrinou, Konstantina ; Blanpain, Bart ; Vleugels, Jozef ; Rosen, Johanna. / Theoretical Prediction and Synthesis of (Cr2/3Zr1/3)2AlC i-MAX Phase. In: Inorganic Chemistry. 2018 ; Vol. 57, No. 11. pp. 6237-6244.
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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.",
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Chen, L, Dahlqvist, M, Lapauw, T, Tunca, B, Wang, F, Lu, J, Meshkian, R, Lambrinou, K, Blanpain, B, Vleugels, J & Rosen, J 2018, 'Theoretical Prediction and Synthesis of (Cr2/3Zr1/3)2AlC i-MAX Phase', Inorganic Chemistry, vol. 57, no. 11, pp. 6237-6244. https://doi.org/10.1021/acs.inorgchem.8b00021

Theoretical Prediction and Synthesis of (Cr2/3Zr1/3)2AlC i-MAX Phase. / Chen, Liugang; Dahlqvist, Martin; Lapauw, Thomas; Tunca, Bensu; Wang, Fei; Lu, Jun; Meshkian, Rahele; Lambrinou, Konstantina; Blanpain, Bart; Vleugels, Jozef; Rosen, Johanna.

In: Inorganic Chemistry, Vol. 57, No. 11, 04.06.2018, p. 6237-6244.

Research output: Contribution to journalArticle

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T1 - Theoretical Prediction and Synthesis of (Cr2/3Zr1/3)2AlC i-MAX Phase

AU - Chen, Liugang

AU - Dahlqvist, Martin

AU - Lapauw, Thomas

AU - Tunca, Bensu

AU - Wang, Fei

AU - Lu, Jun

AU - Meshkian, Rahele

AU - Lambrinou, Konstantina

AU - Blanpain, Bart

AU - Vleugels, Jozef

AU - Rosen, Johanna

PY - 2018/6/4

Y1 - 2018/6/4

N2 - 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.

AB - 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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