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Stability and Anisotropic Elastic Properties of a Hexagonal δ-WN Compound

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Abstract

In this work, we have examined the structural, phonon and anisotropic elastic properties of a hexagonal δ-WN compound via density functional theory. The obtained structural parameters and mechanical properties are in agreement with the other experimental and theoretical results. The present phonon dispersion curve and elastic constants indicate that the δ-WN compound is both mechanically and dynamically stable. The predicted elastic modulus shows that this compound possesses a high bulk modulus, shear modulus and Young’s modulus. The tabulated B/G and Poisson’s ratio have predicted that δ-WN has ductile behavior. According to the calculated minimum thermal conductivity, the hexagonal δ-WN compound can be used as thermal insulating material. Moreover, elastic anisotropy behavior has been analyzed with the different anisotropic indexes. The anisotropic elastic properties have been reported and discussed for the first time.

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Acknowledgments

The numerical calculations reported in this study were performed at High Performance Computers (HPC) at Aksaray University, Science and Technology Application and Research Center.

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Authors and Affiliations

  1. Department of Physics, Aksaray University, 68100, Aksaray, Turkey

    H. B. Ozisik, E. Deligoz & H. Ozisik

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  1. H. B. Ozisik
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  2. E. Deligoz
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Correspondence to E. Deligoz.

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Ozisik, H.B., Deligoz, E. & Ozisik, H. Stability and Anisotropic Elastic Properties of a Hexagonal δ-WN Compound. J. Electron. Mater. 51, 412–419 (2022). https://doi.org/10.1007/s11664-021-09307-7

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