Journal of Advanced Ceramics

, Volume 1, Issue 4, pp 268–273

Crystal structure determination of nanolaminated Ti5Al2C3 by combined techniques of XRPD, TEM and ab initio calculations

  • Hui Zhang
  • Xiaohui Wang
  • Yonghui Ma
  • Luchao Sun
  • Liya Zheng
  • Yanchun Zhou
Open Access
Research Article


Crystal structure of Ti5Al2C3 was determined by means of X-ray powder diffraction (XRPD), transmission electron microscopy (TEM) and ab initio calculations. In contrast to the already known P63/mmc space group that the MAX phases crystallize, it was demonstrated that the \(R\bar 3m\) space group could better satisfy the experimental data. The lattice parameters are a = 0.305 64 nm, c = 4.818 46 nm in a hexagonal unit cell.

Key words

Ti5Al2C3 crystal structure layered carbides transmission electron microscopy (TEM) 


  1. [1]
    Wang XH, Zhou YC. Layered machinable and electrically conductive Ti2AlC and Ti3AlC2 ceramics: A review. J Mater Sci Technol 2010, 26: 385–416.CrossRefGoogle Scholar
  2. [2]
    Barsoum MW. The MN+1AXN phases: A new class of solids; thermodynamically stable nanolaminates. Prog Solid State Chem 2000, 28: 201–281.CrossRefGoogle Scholar
  3. [3]
    Eklund P, Beckers M, Jansson U, et al. The Mn + 1AXn phases: Materials science and thin-film processing. Thin Solid Films 2010, 518: 1851–1878.CrossRefGoogle Scholar
  4. [4]
    Palmquist JP, Li S, Persson POA, 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.CrossRefGoogle Scholar
  5. [5]
    Högberg H, Eklund P, Emmerlich J, et al. Epitaxial Ti2GeC, Ti3GeC2, and Ti4GeC3 MAX-phase thin films grown by magnetron sputtering. J Mater Res 2005, 20: 779–782.CrossRefGoogle Scholar
  6. [6]
    Wilhelmsson O, Palmquist JP, Lewin E, et al. Deposition and characterization of ternary thin films within the Ti-Al-C system by DC magnetron sputtering. J Cryst Growth 2006, 291: 290–300.CrossRefGoogle Scholar
  7. [7]
    Zhou YC, Meng FL, Zhang J. New MAX-phase compounds in the V-Cr-Al-C system. J Am Ceram Soc 2008, 91: 1357–1360.CrossRefGoogle Scholar
  8. [8]
    Wang XH, Zhang H, Zheng LY, et al. Ti5Al2C3: A New ternary carbide belonging to MAX phases in the Ti-Al-C system. J Am Ceram Soc 2012, 95: 1508–1510.CrossRefGoogle Scholar
  9. [9]
    Lane N, Naguib M, Lu J, et al. Structure of a new bulk Ti5Al2C3 MAX phase produced by the topotactic transformation of Ti2AlC. J Eur Ceram Soc 2012, 32: 3485–3491.CrossRefGoogle Scholar
  10. [10]
    Lane N, Naguib M, Lu J, et al. Comment on “Ti5Al2C3: A new ternary carbide belonging to MAX phases in the Ti-Al-C system. J Am Ceram Soc 2012, 90: 3352–3354.CrossRefGoogle Scholar
  11. [11]
    Mikhalenko SI, Kuz’ma YB, Popov VE, et al. New ternary carbides ZrAlC2−x and HfAlC2−x and their crystal structure. Inorg Mater 1979, 15: 1532–1535.Google Scholar
  12. [12]
    Schuster JC, Nowotny H. Investigations of the ternary systems (Zr, Hf, Nb, Ta)-Al-C and studies on complex carbides. Z Metallkd 1980, 71: 341–346.Google Scholar
  13. [13]
    Parthé E, Chabot B. Zr2Al3C5−x and Hf2Al3C5−x described with higher symmetrical space group P63/mmc. Acta Crystallogr 1988, 44: C774–C775.CrossRefGoogle Scholar
  14. [14]
    Gesing TM, Jeitschko W. The crystal structures of Zr3Al3C5, ScAl3C3, and UAl3C3 and their relation to the structure of U2Al3C4 and Al4C3. J Solid State Chem 1998, 140: 396–401.CrossRefGoogle Scholar
  15. [15]
    Lin ZJ, Zhuo MJ, He LF, et al. Atomic scale microstructures of Zr2Al3C4 and Zr3Al3C5 ceramics. Acta Mater 2006, 54: 3843–3851.CrossRefGoogle Scholar
  16. [16]
    Wang XH, Zhou YC. Solid-liquid reaction synthesis and simultaneous densification of polycrystalline Ti2AlC. Z Metallkd 2002, 93: 66–71.CrossRefGoogle Scholar
  17. [17]
    Wang XH, Zhou YC. Solid-liquid reaction synthesis of layered machinable Ti3AlC2 ceramic. J Mater Chem 2002, 12: 455–460.CrossRefGoogle Scholar
  18. [18]
    Segall MD, Lindan PJD, Probert MJ, et al. First-principles simulation: Ideas, illustrations and the CASTEP code. J Phys Condens Matter 2002, 14: 2717–2744.CrossRefGoogle Scholar
  19. [19]
    Pack JD, Monkhorst HJ. Special points for brillouin-zone integrations: A reply. Phys Rev B 1997, 16: 1748–1749.CrossRefGoogle Scholar
  20. [20]
    Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 1990, 41: 7892–7895.CrossRefGoogle Scholar
  21. [21]
    Perdew JP, Chevary JA, Vosko SH, et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and coorelation. Phys Rev B 1992, 46: 6671–6687.CrossRefGoogle Scholar
  22. [22]
    Fischer TH, Almlof J. General methods for geometry and wave function optimization. J Phys Chem 1992, 96: 9768–9774.CrossRefGoogle Scholar
  23. [23]
    Williams DB, Carter CB. Transmission Electron Microscopy: A Textbook for Materials Science. Beijing (China): Tsinghua University Press, 2007.Google Scholar
  24. [24]
    Morniroli JP, Steeds JW. Microdiffraction as a tool for crystal structure identification and determination. Ultramicroscopy 1992, 45: 219–239.CrossRefGoogle Scholar

Copyright information

© The Author(s) 2012

Authors and Affiliations

  • Hui Zhang
    • 1
    • 2
  • Xiaohui Wang
    • 1
  • Yonghui Ma
    • 1
  • Luchao Sun
    • 1
    • 2
  • Liya Zheng
    • 1
    • 2
  • Yanchun Zhou
    • 3
  1. 1.Shenyang National Laboratory for Materials Science, Institute of Metal ResearchChinese Academy of SciencesShenyangChina
  2. 2.Graduate School of Chinese Academy of SciencesBeijingChina
  3. 3.Science and Technology on Advanced Functional Composite LaboratoryAerospace Research Institute of Materials, Processing TechnologyBeijingChina

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