In order to improve wear-resistant coatings containing $TiC_x N_{1-x}$ thin films, new knowledge is required to understand and control their complex thermo-mechanical behaviour under operation conditions.[1] The main factors affecting the performance and durability of coatings in terms of stresses are associated with differences in the thermal and elastic constants of the materials used in coating systems.[2] The concentration of carbon and nitrogen in $TiC_x N_{1-x}$ can be controlled by synthesis conditions [3], allowing the fabrication of films with different thermal and elastic properties as a function of the relative concentrations. Significant divergences of elastic and thermal constants can be found in the literature including experimental and theoretical works, thus preventing comparing different works and discriminating on the true thermo-mechanical characteristics of $TiC_x N_{1-x}$ films.

  In this work, we implement molecular dynamics simulations using the LAMMPS software [4], and the MEAM potential [5-8] for several values of x in the $TiC_x N_{1-x}$ system. For this purpose, new potential parameters were developed to simulate the $TiC_x N_{1-x}$ system for any carbon and nitrogen concentration. The results of the simulations are compared with experimental data measured with X-ray diffraction of pure TiC and TiN powders as a function of temperature, and other data obtained by density functional simulations from the literature.

  Our results highlight novel methods to calculate several mechanical and thermal properties of the $TiC_x N_{1-x}$ system, which provides a better understanding of the behaviour of coating systems using $TiC_x N_{1-x}$, thus aiding the development of new knowledge relevant to the optimization and design of cutting tools and other applications.
   Animations of our preliminary results can be found on the following link: https://youtube.com/playlist?list=PL5Oj5jIdFXD3k-fgCw4pK1LjnBFDFCyNE

References
[1] G. Abadias, et al., Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, 2018, 36(2)
[2] M. Scholl, Wear, 1997, 203-204, 57-64
[3] E. Ramos-Moore, et al, Advanced Materials Research, 2014, 996, 848–854
[4] A. P. Thompson, et al, Comp. Phys. Comm., 2022, 271, 108171
[5] Y. M. Kim, B. J. Lee, Acta Materialia, 2008, 56(14), 3481–3489
[6] P. Gholizadeh, et al, Materials Today Communications, 2022, 30, 103059
[7] Jiahe Zhou, et al, Computational Materials Science, 2022, 215, 111779
[8] N. Dhariwal, et al, Applied Surface Science, 2023, 613, 156024