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Study of the Physical, Mechanical, Thermodynamic and Electronic Properties in volume of TiN

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Author Affiliations

  • 1Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville and Groupe de Recherche sur les Propriétés Physiques et Chimiques des Matériaux, Congo Brazzaville and Association Alpha Sciences Beta Technologies, Congo Brazzaville
  • 2Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville and Groupe de Recherche sur les Propriétés Physiques et Chimiques des Matériaux, Congo Brazzaville
  • 3Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville and Groupe de Recherche sur les Propriétés Physiques et Chimiques des Matériaux, Congo Brazzaville and Center for Geological and Mining Research, Congo Brazzaville

Res. J. Material Sci., Volume 13, Issue (1), Pages 1-9, August,16 (2025)

Abstract

In this study, we investigated the mechanical and electronic properties of cubic-phase titanium nitride (TiN) using Density Functional Theory (DFT) with the Generalized Gradient Approximation (GGA). The geometric optimization results reveal that the lattice parameter a is 3.003738 Šand the volume V is 56.440305 ų. The calculated elastic constants, C11 = 602.57615 GPa and C12 = 115.48060 GPa, confirm the stability of the cubic phase of TiN. The compressibility modulus B is 277.84578 GPa, and Young's modulus E is 469.62823 GPa, indicating significant mechanical rigidity. The Debye temperature is 558.56408 K, reflecting strong lattice vibrations and high thermal stability. Additionally, our analysis shows that cubic TiN exhibits anisotropy in the transverse propagation mode, particularly in the [100] and [110] directions. The electronic structure reveals a band gap of 0.642 eV, characteristic of a semiconductor. These results underscore TiN's mechanical robustness, thermal stability, and semiconducting nature.

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