The correlation between N deficiency and the mechanical properties of the Ti2AlNy MAX phase

Yu Wenbo; Wenzhe Jia; Feng Guo; Zhaoyang Ma; Pengcheng Zhang; Christophe Tromas; Véronique Gauthier-Brunet; Paul R.C. Kent; Weiwei Sun; Sylvain Dubois

doi:10.1016/j.jeurceramsoc.2020.02.014

The correlation between N deficiency and the mechanical properties of the Ti₂AlN_y MAX phase

Yu Wenbo
, Wenzhe Jia
, Feng Guo
, Zhaoyang Ma
, Pengcheng Zhang
, Christophe Tromas
, Véronique Gauthier-Brunet
, Paul R.C. Kent
, Weiwei Sun
, Sylvain Dubois

Computational Chemistry and Nanomaterial

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

9 Scopus citations

Abstract

The role of X deficiency on the mechanical properties of MAX phases was studied by synthesizing Ti₂AlN through powder metallurgy in stoichiometric and sub/extra-stoichiometric nitrogen compositions. XRD analyses and ab initio calculations indicate that nitrogen vacancies result in a lattice contraction predominantly along the c-axis. The elastic moduli and intrinsic hardness of substoichiometric Ti₂AlN_0.9 measured from nanoindentation tests are shown to be slightly smaller than that of Ti₂AlN. The key mechanical indexes, bulk (B), shear (G) and Young's (E) moduli as well as the hardness variation are calculated in density functional theory, and show different responses depending on the concentration of N vacancies. This joint experimental and theoretical study provides a full understanding of the energetics, chemical bonding, electronic structure, and mechanics of the N deficient MAX phases which would increase the application of nitride ceramics.

Original language	English
Pages (from-to)	2279-2286
Number of pages	8
Journal	Journal of the European Ceramic Society
Volume	40
Issue number	6
DOIs	https://doi.org/10.1016/j.jeurceramsoc.2020.02.014
State	Published - Jun 2020

Funding

The experimental section was financially supported by the Fundamental Research Funds for the Central Universities ( M19JB100020 ). W.S. and P.K. (initial theory) were supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center , an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences . This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. The experimental section was financially supported by the Fundamental Research Funds for the Central Universities (M19JB100020). W.S. and P.K. (initial theory) were supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.

Keywords

Anisotropic
Mechanical properties
Microstructure
Nonstoichiometric TiAlN

Access to Document

10.1016/j.jeurceramsoc.2020.02.014

Cite this

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title = "The correlation between N deficiency and the mechanical properties of the Ti2AlNy MAX phase",

abstract = "The role of X deficiency on the mechanical properties of MAX phases was studied by synthesizing Ti2AlN through powder metallurgy in stoichiometric and sub/extra-stoichiometric nitrogen compositions. XRD analyses and ab initio calculations indicate that nitrogen vacancies result in a lattice contraction predominantly along the c-axis. The elastic moduli and intrinsic hardness of substoichiometric Ti2AlN0.9 measured from nanoindentation tests are shown to be slightly smaller than that of Ti2AlN. The key mechanical indexes, bulk (B), shear (G) and Young's (E) moduli as well as the hardness variation are calculated in density functional theory, and show different responses depending on the concentration of N vacancies. This joint experimental and theoretical study provides a full understanding of the energetics, chemical bonding, electronic structure, and mechanics of the N deficient MAX phases which would increase the application of nitride ceramics.",

keywords = "Anisotropic, Mechanical properties, Microstructure, Nonstoichiometric TiAlN",

author = "Yu Wenbo and Wenzhe Jia and Feng Guo and Zhaoyang Ma and Pengcheng Zhang and Christophe Tromas and V{\'e}ronique Gauthier-Brunet and Kent, \{Paul R.C.\} and Weiwei Sun and Sylvain Dubois",

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T1 - The correlation between N deficiency and the mechanical properties of the Ti2AlNy MAX phase

AU - Wenbo, Yu

AU - Jia, Wenzhe

AU - Guo, Feng

AU - Ma, Zhaoyang

AU - Zhang, Pengcheng

AU - Tromas, Christophe

AU - Gauthier-Brunet, Véronique

AU - Kent, Paul R.C.

AU - Sun, Weiwei

AU - Dubois, Sylvain

PY - 2020/6

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N2 - The role of X deficiency on the mechanical properties of MAX phases was studied by synthesizing Ti2AlN through powder metallurgy in stoichiometric and sub/extra-stoichiometric nitrogen compositions. XRD analyses and ab initio calculations indicate that nitrogen vacancies result in a lattice contraction predominantly along the c-axis. The elastic moduli and intrinsic hardness of substoichiometric Ti2AlN0.9 measured from nanoindentation tests are shown to be slightly smaller than that of Ti2AlN. The key mechanical indexes, bulk (B), shear (G) and Young's (E) moduli as well as the hardness variation are calculated in density functional theory, and show different responses depending on the concentration of N vacancies. This joint experimental and theoretical study provides a full understanding of the energetics, chemical bonding, electronic structure, and mechanics of the N deficient MAX phases which would increase the application of nitride ceramics.

AB - The role of X deficiency on the mechanical properties of MAX phases was studied by synthesizing Ti2AlN through powder metallurgy in stoichiometric and sub/extra-stoichiometric nitrogen compositions. XRD analyses and ab initio calculations indicate that nitrogen vacancies result in a lattice contraction predominantly along the c-axis. The elastic moduli and intrinsic hardness of substoichiometric Ti2AlN0.9 measured from nanoindentation tests are shown to be slightly smaller than that of Ti2AlN. The key mechanical indexes, bulk (B), shear (G) and Young's (E) moduli as well as the hardness variation are calculated in density functional theory, and show different responses depending on the concentration of N vacancies. This joint experimental and theoretical study provides a full understanding of the energetics, chemical bonding, electronic structure, and mechanics of the N deficient MAX phases which would increase the application of nitride ceramics.

KW - Anisotropic

KW - Mechanical properties

KW - Microstructure

KW - Nonstoichiometric TiAlN

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