AI Chat Paper
Note: Please note that the following content is generated by AMiner AI. SciOpen does not take any responsibility related to this content.
{{lang === 'zh_CN' ? '文章概述' : 'Summary'}}
{{lang === 'en_US' ? '中' : 'Eng'}}
Chat more with AI
PDF (1.4 MB)
Submit Manuscript AI Chat Paper
Show Outline
Show full outline
Hide outline
Show full outline
Hide outline
Research Article | Open Access

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

Qiang XUa,Yanchun ZHOUb,Haiming 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.

Show Author Information


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.


MW Barsoum. The MN+1AN phases: A new class of solids; thermodynamically stable nanolaminates. Prog Solid State Chem 2000, 28: 201-281.
JY Wang, YC Zhou. Recent progress in theoretical prediction, preparation, and characterization of layered ternary transition-metal carbides. Annu Rev Mater Res 2009, 39: 415-443.
XH Wang, YC Zhou. Layered machinable and electrically conductive Ti2AlC and Ti3AlC2 ceramics: A review. J Mater Sci Technol 2010, 26: 385-416.
LY Zheng, JM Wang, XP Lu, et al. (Ti0.5Nb0.5)5AlC4: A new-layered compound belonging to MAX phases. J Am Ceram Soc 2010, 93: 3068-3071.
ZJ Lin, MJ Zhuo, YC Zhou, et al. Structural characterization of a new layered-ternary Ta4AlC3 ceramic. J Mater Res 2006, 21: 2587-2592.
ZJ Lin, MJ Zhuo, YC Zhou, et al. Microstructures and theoretical bulk modulus of layered ternary tantalum aluminum carbides. J Am Ceram Soc 2006, 89: 3765-3769.
H Zhang, XH Wang, YH Ma, et al. Crystal structure determination of nanolaminated Ti5Al2C3 by combined techniques of XRPD, TEM and ab initio calculations. J Adv Ceram 2012, 1: 268-273.
VH Nowotny. Strukturchemie einiger Verbindungen der Übergangsmetalle mit den elementen C, Si, Ge, Sn. Prog Solid State Chem 1971, 5: 27-70.
W Jeitschko, H Nowotny, F Benesovsky. Carbides of formula T2MC. J Less Common Met 1964, 7: 133-138.
W Jeitschko, H Nowotny, F Benesovsky. Ti2AlN, eine stickstoffhaltige H-Phase. Monatshefte Für Chemie 1963, 94: 1198-1200.
MW Barsoum, L Farber, I Levin, et al. High-resolution transmission electron microscopy of Ti4AlN3, or Ti3Al2N2 revisited. J Am Ceram Soc 1999, 82: 2545-2547.
J Zhang, B Liu, JY Wang, et al. Low-temperature instability of Ti2SnC: A combined transmission electron microscopy, differential scanning calorimetry, and X-ray diffraction investigations. J Mater Res 2009, 24: 39-49.
JP Palmquist, S Li, POÅ Persson, et al. Mn+1AXn phases in the Ti-Si-C system studied by thin-film synthesis and ab initio calculations. Phys Rev B 2004, 70: 165401-165413.
YC Zhou, ZM Sun. Micro-scale plastic deformation of polycrystalline Ti3SiC2 under room-temperature compression. J Eur Ceram Soc 2001, 21: 1007-1011.
MW Barsoum, T El-Raghy. Synthesis and characterization of a remarkable ceramic: Ti3SiC2. J Am Ceram Soc 1996, 79: 1953-1956.
M Naguib, O Mashtalir, J Carle, et al. Two-dimensional transition metal carbides. ACS Nano 2012, 6: 1322-1331.
C Hu, CC Lai, Q Tao, et al. Mo2Ga2C: a new ternary nanolaminated carbide. Chem Commun 2015, 51: 6560-6563.
C Lai, H Fashandi, J Lu, et al. Phase formation of nanolaminated Mo2AuC and Mo2(Au1−xGax)2C by a substitutional reaction within Au-capped Mo2GaC and Mo2Ga2C thin films. Nanoscale 2017, 9: 17681-17687.
H Fashandi, C Lai, M Dahlqvist, et al. Ti2Au2C and Ti3Au2C2 formed by solid state reaction of gold with Ti2AlC and Ti3AlC2. Chem Commun 2017, 53: 9554-9557.
H Fashandi, M Dahlqvist, J Lu, et al. Synthesis of Ti3AuC2, Ti3Au2C2 and Ti3IrC2 by noble metal substitution reaction in Ti3SiC2 for high-temperature-stable ohmic contacts to SiC. Nat Mater 2017, 16: 814-819.
CF Hu, FZ Li, J Zhang, et al. Nb4AlC3: A new compound belonging to the MAX phases. Scripta Mater 2007, 57: 893-896.
YC Zhou, FL Meng, J Zhang. New MAX-phase compounds in the V-Cr-Al-C system. J Am Ceram Soc 2008, 91: 1357-1360.
HM Zhang, FZ Dai, HM Xiang, et al. Crystal structure of Cr4AlB4: A new MAB phase compound discovered in Cr-Al-B system. J Mater Sci Technol 2019, 35: 530-534.
YC Zhou, HM Xiang, HM Zhang, et al. Theoretical prediction on the stability, electronic structure, room and elevated temperature properties of a new MAB phase Mo2AlB2. J Mater Sci Technol 2019, 35: 2926-2934.
M Sokol, V Natu, S Kota, et al. On the chemical diversity of the MAX phases. Trends Chem 2019, 1: 210-223.
AS Ingason, A Petruhins, M Dahlqvist, et al. A nanolaminated magnetic phase: Mn2GaC. Mater Res Lett 2014, 2: 89-93.
T Lapauw, K Lambrinou, T Cabioc’h, et al. Synthesis of the new MAX phase Zr2AlC. J Eur Ceram Soc 2016, 36: 1847-1853.
P Eklund, M Dahlqvist, O Tengstrand, et al. Discovery of the ternary nanolaminated compound Nb2GeC by a systematic theoretical-experimental approach. Phys Rev Lett 2012, 109: 035502.
T Lapauw, B Tunca, T Cabioch, et al. Synthesis of MAX phases in the Hf-Al-C system. Inorg Chem 2016, 55: 10922-10927.
CF Hu, J Zhang, JM Wang, et al. Crystal structure of V4AlC3: A new layered ternary carbide. J Am Ceram Soc 2008, 91636-639
M Li, J Lu, K Luo, et al. Element replacement approach by reaction with Lewis acidic molten salts to synthesize nanolaminated MAX phases and MXenes. J Am Chem Soc 2019, 141: 4730-4737.
YB Li, J Lu, M Li, et al. Multielemental single-atom-thick A layers in nanolaminated V2(Sn,A)C (A = Fe, Co, Ni, Mn) for tailoring magnetic properties. PNAS 2020, 117: 820-825.
T Lapauw, B Tunca, T Cabioc’h, et al. Reactive spark plasma sintering of Ti3SnC2, Zr3SnC2 and Hf3SnC2 using Fe, Co or Ni additives. J Eur Ceram Soc 2017, 37: 4539-4545.
MF Cover, O Warschkow, MM Bilek, et al. A comprehensive survey of M2AX phase elastic properties. J Phys: Condens Matter 2009, 21: 305403.
MW Barsoum, G Yaroschuk, S Tyagi. Fabrication and characterization of M2SnC (M = Ti, Zr, Hf and Nb). Scripta Mater 1997, 37: 1583-1591.
SB Li, GP Bei, XD Chen, et al. Crack healing induced electrical and mechanical properties recovery in a Ti2SnC ceramic. J Eur Ceram Soc 2016, 36: 25-32.
MB Kanoun, S Goumri-Said, AH Reshak. Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC. Comput Mater Sci 2009, 47: 491-500.
SJ Clark, MD Segall, CJ Pickard, et al. First principles methods using CASTEP. Zeitschrift Für Kristallographie- Cryst Mater 2005, 220: 567-570.
JP Perdew, K Burke, M Ernzerhof. Generalized gradient approximation made simple. Phys Rev Lett 1996, 77: 3865-3868.
DJ Chadi. Special points for Brillouin-zone integrations. Phys Rev B 1977, 16: 1746-1747.
BG Pfrommer, M Côté, SG Louie, et al. Relaxation of crystals with the quasi-Newton method. J Comput Phys 1997, 131: 233-240.
P Ravindran, L Fast, PA Korzhavyi, et al. Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2. J Appl Phys 1998, 84: 4891-4904.
W Voigt. Lehrbuch der Kristallphysik. New York: Macmillan, 1928. (in German)
A Reuss. Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle. ZAMM-J Appl Math Mech/Zeitschrift Für Angewandte Math Und Mech 1929, 9: 49-58.
R Hill. The elastic behaviour of a crystalline aggregate. Proc Phys Soc A 1952, 65: 349-354.
J Rodríguez-Carvajal. Recent advances in magnetic structure determination by neutron powder diffraction. Phys B: Condens Matter 1993, 192: 55-69.
M Born, K Huang. Dynamical Theory of Crystal Lattices. Oxford (UK): Oxford University Press, 1954.
YC Zhou, HM Xiang, FZ Dai, et al. Cr5Si3B and Hf5Si3B: New MAB phases with anisotropic electrical, mechanical properties and damage tolerance. J Mater Sci Technol 2018, 34: 1441-1448.
YC Zhou, HM Xiang, FZ Dai. Y5Si3C and Y3Si2C2: Theoretically predicted MAX phase like damage tolerant ceramics and promising interphase materials for SiCf/SiC composites. J Mater Sci Technol 2019, 35: 313-322.
YC Zhou, HY Dong, XH Wang, et al. Preparation of Ti2SnC by solid-liquid reaction synthesis and simultaneous densification method. Mater Res Innov 2002, 6: 219-225.
ZJ Lin, M Zhuo, YC Zhou, et al. Atomic scale characterization of layered ternary Cr2AlC ceramic. J Appl Phys 2006, 99: 076109.
GW Bentzel, M Naguib, NJ Lane, et al. High-temperature neutron diffraction, Raman spectroscopy, and first- principles calculations of Ti3SnC2 and Ti2SnC. J Am Ceram Soc 2016, 99: 2233-2242.
ZJ Lin, MS Li, YC Zhou. TEM investigations on layered ternary ceramics. J Mater Sci Technol 2007, 23: 145-165.
SF Pugh. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond Edinb Dublin Philos Mag J Sci 1954, 45: 823-843.
YC Zhou, HM Xiang, FZ Dai, et al. Y5Si2B8: A theoretically predicted new damage-tolerant MAB phase with layered crystal structure. J Am Ceram Soc 2018, 101: 2459-2470.
Journal of Advanced Ceramics
Pages 481-492
Cite this article:
XU Q, ZHOU Y, ZHANG H, et al. Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound V2SnC. Journal of Advanced Ceramics, 2020, 9(4): 481-492.








Web of Science






Received: 25 December 2019
Revised: 12 May 2020
Accepted: 18 May 2020
Published: 27 July 2020
© The Author(s) 2020

This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.

The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.

To view a copy of this licence, visit