# Thermodynamics and Kinetics of Ti2N Formation by N Atom Intercalation in Ti

Source: [Thermodynamics and Kinetics of Ti2N Formation by N Atom Intercalation in Ti](<https://www.sota2.com/research/paper/68fa483a1e209131ce92de50>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-25T06:43:36.791Z

Authors: J. Varalakshmi, Satyesh Kumar Yadav

Published: 2024-10-12T14:17:43.000Z

## Abstract

Although Ti2N and Ti belong to different crystal systems and Bravais lattices, we show that N intercalation in Hexagonal Close-Packed (HCP) Ti can lead to the formation of Ti2N by diffusionless displacement of Ti atoms, which is a nucleation-free growth process. This is due to the structural similarity of Ti atoms in Ti and Ti2N. For N intercalation in Ti, the first N2 molecule should adsorb on the surface of Ti {0001} and dissociate into N atoms, and then enough of the adsorbed N atoms should diffuse into Ti to form Ti2N. We calculated the enthalpy of formation for each step during N intercalation using density functional theory (DFT). We found that N intercalation was thermodynamically favored at each step of nitridation till the formation of Ti2N. We identified the transition network for each diffusion path and calculated the diffusion coefficient of N from surface to sub-surface to bulk.

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/2410.09544>)

[PDF](<https://arxiv.org/pdf/2410.09544.pdf>)