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

Liugang Chen; Martin Dahlqvist; Thomas Lapauw; Bensu Tunca; Fei Wang; Rahele Meshkian; Konstantza Lambrinou; Bart Blanpain; Jozef Vleugels; Johanna Rosen

doi:10.1021/acs.inorgchem.8b00021

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

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

Research output › peer-review

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

Original language	English
Pages (from-to)	6237-6244
Number of pages	7
Journal	Inorganic Chemistry
Volume	57
Issue number	11
DOIs	https://doi.org/10.1021/acs.inorgchem.8b00021
State	Published - 11 May 2018

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Cite this

@article{46d7ed632eab438295f165a98b035849,

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",

keywords = "MAX phases, Solid solutions, X-ray diffraction, Elastic properties",

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

note = "Score=10",

year = "2018",

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

language = "English",

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journal = "Inorganic Chemistry",

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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 - Meshkian, Rahele

AU - Lambrinou, Konstantza

AU - Blanpain, Bart

AU - Vleugels, Jozef

AU - Rosen, Johanna

N1 - Score=10

PY - 2018/5/11

Y1 - 2018/5/11

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

KW - MAX phases

KW - Solid solutions

KW - X-ray diffraction

KW - Elastic properties

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/34766516

U2 - 10.1021/acs.inorgchem.8b00021

DO - 10.1021/acs.inorgchem.8b00021

M3 - Article

SN - 0020-1669

VL - 57

SP - 6237

EP - 6244

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 11

ER -