Thermodynamics and Kinetics of Ti2N Formation by N Atom Intercalation in Ti
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866909346864037888 |
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| author | Varalakshmi, J. Yadav, Satyesh Kumar |
| author_facet | Varalakshmi, J. Yadav, Satyesh Kumar |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2410_09544 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Thermodynamics and Kinetics of Ti2N Formation by N Atom Intercalation in Ti Varalakshmi, J. Yadav, Satyesh Kumar Materials Science 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. |
| title | Thermodynamics and Kinetics of Ti2N Formation by N Atom Intercalation in Ti |
| topic | Materials Science |
| url | https://arxiv.org/abs/2410.09544 |