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

Liugang Chen, Martin Dahlqvist, Thomas Lapauw, Bensu Tunca, Fei Wang, Jun Lu, Rahele Meshkian, Konstantina Lambrinou, Bart Blanpain, Jozef Vleugels, Johanna Rosen

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English
Pages (from-to)	6237-6244
Number of pages	8
Journal	Inorganic Chemistry
Volume	57
Issue number	11
Early online date	11 May 2018
DOIs	https://doi.org/10.1021/acs.inorgchem.8b00021
Publication status	Published - 4 Jun 2018
Externally published	Yes

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title = "Theoretical Prediction and Synthesis of (Cr2/3Zr1/3)2AlC i-MAX Phase",

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.",

author = "Liugang Chen and Martin Dahlqvist and Thomas Lapauw and Bensu Tunca and Fei Wang and Jun Lu and Rahele Meshkian and Konstantina Lambrinou and Bart Blanpain and Jozef Vleugels and Johanna Rosen",

year = "2018",

month = jun,

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doi = "10.1021/acs.inorgchem.8b00021",

language = "English",

volume = "57",

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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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U2 - 10.1021/acs.inorgchem.8b00021

DO - 10.1021/acs.inorgchem.8b00021

M3 - Article

AN - SCOPUS:85048249814

VL - 57

SP - 6237

EP - 6244

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 11

ER -

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

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