Elastic Properties and Stacking Fault Energies of Borides, Carbides and Nitrides from First-Principles Calculations

  • Yong Zhang
  • Zi-Ran Liu
  • Ding-Wang Yuan
  • Qin Shao
  • Jiang-Hua ChenEmail author
  • Cui-Lan Wu
  • Zao-Li Zhang


Owing to the excellent elastic properties and chemical stability, binary metal or light element borides, carbides and nitrides have been extensively applied as hard and low-compressible materials. Researchers are searching for harder materials all the time. Recently, the successful fabrication of nano-twinned cubic BN (Tian et al. Nature 493:385–388, 2013) and diamond (Huang et al. Nature 510:250–253, 2014) exhibiting superior properties than their twin-free counterparts allows an efficient way to be harder. From this point of view, the borides, carbides and nitrides may be stronger by introducing twins, whose formation tendency can be measured using stacking fault energies (SFEs). The lower the SFEs, the easier the formation of twins. In the present study, by means of first-principles calculations, we first calculated the fundamental elastic constants of forty-two borides, seventeen carbides and thirty-one nitrides, and their moduli, elastic anisotropy factors and bonding characters were accordingly derived. Then, the SFEs of the {111} < 112 > glide system of twenty-seven compounds with the space group F\(\bar{4}\)3m or Fm\(\bar{3}\)m were calculated. Based on the obtained elastic properties and SFEs, we find that (1) light element compounds usually exhibit superior elastic properties over the metal borides, carbides or nitrides; (2) the 5d transition-metal compounds (ReB2, WB, OsC, RuC, WC, OsN2, TaN and WN) possess comparable bulk modulus (B) with that of cBN (B = 363 GPa); (3) twins may form in ZrB, HfN, PtN, VN and ZrN, since their SFEs are lower or slightly higher than that of diamond (SFE = 277 mJ/m2). Our work can be used as a valuable database to compare these compounds.


Inorganic compounds Elastic properties Stacking fault energies First-principles calculations 



This work was supported by the National Natural Science Foundation of China (Nos. 11427806, 51471067, 51671082, 51671086 and 51302313) and the National Key Research and Development Program of China (No. 2016YFB0300801). We are highly grateful for the kind help from Zhixiao Liu at Hunan University, Changsha, with the written English.


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Copyright information

© The Chinese Society for Metals (CSM) and Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Yong Zhang
    • 1
  • Zi-Ran Liu
    • 2
  • Ding-Wang Yuan
    • 1
  • Qin Shao
    • 1
  • Jiang-Hua Chen
    • 1
    Email author
  • Cui-Lan Wu
    • 1
  • Zao-Li Zhang
    • 3
  1. 1.Center for High-Resolution Electron Microscopy, College of Materials Science and EngineeringHunan UniversityChangshaChina
  2. 2.Department of Physics, Key Laboratory for Low-Dimensional Structures and Quantum Manipulation (Ministry of Education)Hunan Normal UniversityChangshaChina
  3. 3.Erich Schmid Institute of Materials ScienceAustrian Academy of SciencesLeobenAustria

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