Journal
JOURNAL OF ADVANCED CERAMICS
Volume 9, Issue 4, Pages 481-492Publisher
SPRINGER
DOI: 10.1007/s40145-020-0391-8
Keywords
V2SnC; new MAX phase compound; crystal structure; first-principles calculations
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Funding
- Thousand Talents Program of Sichuan Province
- 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]
- National Natural Science Foundation of China [51741208]
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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 degrees C. 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 P6(3)/mmc. Thea- andc-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 resistancec(44)(second-order elastic constant,c(ij)) 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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