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Study of the physical and mechanical properties in volume of TiN by the MEAM method

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Author Affiliations

  • 1Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville and Research Group on Physical and Chemical Properties of Materials, Congo Brazzaville and Association Alpha Sciences Beta Technologies, Congo Brazzaville
  • 2Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville and Research Group on Physical and Chemical Properties of Materials, Congo Brazzaville and Association Alpha Sciences Beta Technologies, Congo Brazzaville
  • 3Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville and Research Group on Physical and Chemical Properties of Materials, Congo Brazzaville and Geological and Mining Research Center, Congo Brazzaville

Res. J. Physical Sci., Volume 11, Issue (2), Pages 9-18, August,4 (2023)

Abstract

We present in this work the results of our study on the physical and mechanical properties of TiN. This work consisted in determining the physical and mechanical properties of the different crystallographic structures (B1, B2 and B3) of TiN using the MEAM (Modified Embedded Atom Method) as well as the MEAM potentials of titanium and nitrogen. We used the calculation code LAMMPS, based on classical molecular dynamics, to determine the most stable structure of TiN which remains the B1 structure with the crystal parameter a=4.24 A°, stable structure verified by the mechanical stability relation, for the cubic structure, given by the relation C_11-C_12> 0, C_11> 0, C_44> 0, C_11+2C_12 > 0. The elastic constants found also allowed us to evaluate the anisotropy of the cubic system of TiN, the directions [110] and [111] are anisotropic in terms of wave progation velocity, unlike the one on the direction [100] whose propagation velocity remains the most important. The results obtained in this study were compared with the theoretical results and show considerable agreement.

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