Article Dans Une Revue Computational Materials Science Année : 2025

Diffusion in the TiN and Ti2N alloys: The case of N, Ti, and O

Résumé

In this study, we investigate the self-diffusion of nitrogen (N) and titanium (Ti), as well as the diffusion of oxygen (O), within the δ-TiN and ϵ-Ti 2 N anti-rutile phases. Our approach combines density functional theory (DFT) calculations, to analyse the fundamental diffusion processes of these species with the KineCluE code to calculate the diffusion coefficients. We first identify the dominant defects in these systems, including titanium and nitrogen vacancies, as well as interstitial sites. In particular, oxygen shows a similar diffusion behaviour to that of nitrogen in these structures: coupling interstitial and vacancy diffusion mechanism. Atomic-scale analysis reveals that the diffusion pathways for nitrogen and titanium are decoupled, highlighting the unique dynamics within the NaCl-type lattice structure. Our calculations of the diffusion coefficients for nitrogen and titanium reveal significant asymmetries influenced by the alloy stoichiometry. The relatively low concentration of titanium vacancies, compared to the higher concentration of nitrogen vacancies, results in pronounced differences in the diffusion rates of the two elements. Finally, we investigate how diffusion mechanisms vary as a function of stoichiometry, providing new insights into the diffusion behaviour of nitrogen, titanium, and oxygen in key titanium nitride compounds. This work deepens our understanding of atomic-scale diffusion in these technologically important materials.

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hal-05223322 , version 1 (25-11-2025)

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Kévin Gautier, Nina Puydoyeux, Enrica Epifano, Daniel Monceau, Thomas Gheno, et al.. Diffusion in the TiN and Ti2N alloys: The case of N, Ti, and O. Computational Materials Science, 2025, 259, pp.114197. ⟨10.1016/j.commatsci.2025.114197⟩. ⟨hal-05223322⟩
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