2024/10/12 by J. Varalakshmi, Varalakshmi, J., Satyesh Kumar Yadav +1
Engineering · Materials Science · #FOS: Physical sciences #MXene and MAX Phase Materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Metal and Thin Film Mechanics
paper · pdf · doi:10.48550/arxiv.2410.09544
openalex publication_date 2024/10/12 · openalex created_date 2024/10/20 · openalex updated_date 2026/07/28
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.