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Crystal structures, mechanical and electronic properties of tantalum monocarbide and mononitride

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Abstract

With density functional theory, structural, electronic and mechanical properties of tantalum monocarbide (TaC) and tantalum mononitride (TaN) of the tungsten carbide (WC), nickel arsenide (NiAs), rock salt (NaCl), cesium chloride (CsCl), and zinc blende structure were investigated, respectively. Our results indicate that TaN of the WC-type structure (TaN-WC), which has a large bulk modulus, Young’s modulus, and a small Poisson’s ratio, is the most stable one among the considered compounds. The theoretical hardness of TaN-WC is 37.1 GPa, which indicates that TaN-WC is a potential candidate structure to be one of the ultraincompressible and hard materials.

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Authors and Affiliations

  1. School of Sciences, Linyi Normal University, Linyi, P. R. China

    Jianfu Li, Kai Liu, Daoyong Li & Li Chen

  2. National Lab of Superhard Materials, College of Physics, Jilin University, Jilin, P. R. China

    Xiaoli Wang

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  1. Jianfu Li
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  2. Xiaoli Wang
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  3. Kai Liu
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  4. Daoyong Li
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Original Russian Text © Jianfu Li, Xiaoli Wang, Kai Liu, Daoyong Li, Li Chen, 2011, published in Sverkhtverdye Materialy, 2011, Vol. 33, No. 3, pp. 39–45.

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Li, J., Wang, X., Liu, K. et al. Crystal structures, mechanical and electronic properties of tantalum monocarbide and mononitride. J. Superhard Mater. 33, 173–178 (2011). https://doi.org/10.3103/S1063457611030051

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