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Guided by the theoretical prediction, a new MAX phase V2SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 ℃. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of V2C and Sn layers results in a crystal structure of space group P63/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of V2SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond.


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Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound V2SnC

Show Author's information Qiang XUaYanchun ZHOUbHaiming ZHANGb,cAnna JIANGaQuanzheng TAOdJun LUdJohanna ROSÉNdYunhui NIUeSalvatore GRASSOaChunfeng HUa( )
Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
School of Mechanical, Electronic and Control Engineering, Beijing Jiaotong University, Beijing 100044, China
Thin Film Physics Division, Department of Physics, Chemistry, and Biology (IFM), Linköping University, Linköping SE-581 83, Sweden
State Key Laboratory of Environment-friendly Energy Materials, Southwest University of Science and Technology, Mianyang 621010, China

† Qiang Xu and Yanchun Zhou contributed equally to this work.

Abstract

Guided by the theoretical prediction, a new MAX phase V2SnC was synthesized experimentally for the first time by reaction of V, Sn, and C mixtures at 1000 ℃. The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and high resolution scanning transmission electron microscopy (HR-STEM). The stacking sequence of V2C and Sn layers results in a crystal structure of space group P63/mmc. The a- and c-lattice parameters, which were determined by the Rietveld analysis of powder XRD pattern, are 0.2981(0) nm and 1.3470(6) nm, respectively. The atomic positions are V at 4f (1/3, 2/3, 0.0776(5)), Sn at 2d (2/3, 1/3, 1/4), and C at 2a (0, 0, 0). A new set of XRD data of V2SnC was also obtained. Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy, satisfied Born-Huang criteria of mechanical stability, and positive phonon branches over the Brillouin zone. It also has low shear deformation resistance c44 (second-order elastic constant, cij) and shear modulus (G), positive Cauchy pressure, and low Pugh’s ratio (G/B = 0.500 < 0.571), which is regarded as a quasi-ductile MAX phase. The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond.

Keywords:

V2SnC, new MAX phase compound, crystal structure, first-principles calculations
Received: 25 December 2019 Revised: 12 May 2020 Accepted: 18 May 2020 Published: 27 July 2020 Issue date: August 2020
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Publication history
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Acknowledgements
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Publication history

Received: 25 December 2019
Revised: 12 May 2020
Accepted: 18 May 2020
Published: 27 July 2020
Issue date: August 2020

Copyright

© The Author(s) 2020

Acknowledgements

This study is supported by Thousand Talents Program of Sichuan Province, the Open Project of State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials (17kffk01), Outstanding Young Scientific and Technical Talents in Sichuan Province (2019JDJQ0009), and the National Natural Science Foundation of China (No. 51741208).

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