First-principles analysis on the nitrogen adsorption and diffusion in Ti alloy towards clarified diffusion mechanism in nitriding
Based on first-principles calculations, the adsorption and diffusion of the nitrogen atoms in Ti bulk and Ti surface layer were studied. Al doping is considered in the study of the surface layer. We first calculated and studied N in bulk Ti and obtained that the N atom preferentially occupies the oc...
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| Format: | Article |
| Language: | English |
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Elsevier
2022-11-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785422015198 |
| _version_ | 1811198595827761152 |
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| author | Guotan Liu Han Chen Weihong Gao Zhihao Huang Yuxi Yang Zifeng Li Mufu Yan Yu-dong Fu |
| author_facet | Guotan Liu Han Chen Weihong Gao Zhihao Huang Yuxi Yang Zifeng Li Mufu Yan Yu-dong Fu |
| author_sort | Guotan Liu |
| collection | DOAJ |
| description | Based on first-principles calculations, the adsorption and diffusion of the nitrogen atoms in Ti bulk and Ti surface layer were studied. Al doping is considered in the study of the surface layer. We first calculated and studied N in bulk Ti and obtained that the N atom preferentially occupies the octahedron(O) interstice of the α-Ti bulk, which behaves as a metallic N-containing solid solution at a lower N concentration. And the diffusion energy barrier is the lowest in the α-Ti bulk when it diffuses between two O sites along with the （1¯ 2 1¯ 0）direction. Then we studied N adsorption and diffusion of N on the α-Ti(0 0 0 1) surface. The N atoms are predicted to be adsorbed on the FCC and HCP sites of the Ti(0 0 0 1) surface, where the FCC site has lower Ead (adsorption energy). In addition, after doping Al atoms on the Ti surface and sub-surface, the adsorption capacity of the N atom decreases. Especially when the Al atom exists on the Ti surface, this effect is very significant. And the Al atom also reduces the stability of the N atom in the subsurface O site at the same time. Finally, the diffusion process of N atoms from the surface to the subsurface was calculated and compared with and without Al doping. This paper provides fundamental insights into the diffusion mechanism in the nitriding treatment of titanium alloys. These calculation results can infer which titanium alloy is more suitable for nitriding. |
| first_indexed | 2024-04-12T01:34:06Z |
| format | Article |
| id | doaj.art-85396f3fcfaf474e8302497c61e3e924 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-04-12T01:34:06Z |
| publishDate | 2022-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-85396f3fcfaf474e8302497c61e3e9242022-12-22T03:53:23ZengElsevierJournal of Materials Research and Technology2238-78542022-11-012114791489First-principles analysis on the nitrogen adsorption and diffusion in Ti alloy towards clarified diffusion mechanism in nitridingGuotan Liu0Han Chen1Weihong Gao2Zhihao Huang3Yuxi Yang4Zifeng Li5Mufu Yan6Yu-dong Fu7College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, ChinaCollege of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, ChinaCollege of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, China; Corresponding author.Department of Materials Science and Engineering, City university of Hong Kong, Kowloon Tong, Hong Kong SARCollege of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, ChinaCollege of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, ChinaSchool of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, ChinaCollege of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, China; Corresponding author.Based on first-principles calculations, the adsorption and diffusion of the nitrogen atoms in Ti bulk and Ti surface layer were studied. Al doping is considered in the study of the surface layer. We first calculated and studied N in bulk Ti and obtained that the N atom preferentially occupies the octahedron(O) interstice of the α-Ti bulk, which behaves as a metallic N-containing solid solution at a lower N concentration. And the diffusion energy barrier is the lowest in the α-Ti bulk when it diffuses between two O sites along with the （1¯ 2 1¯ 0）direction. Then we studied N adsorption and diffusion of N on the α-Ti(0 0 0 1) surface. The N atoms are predicted to be adsorbed on the FCC and HCP sites of the Ti(0 0 0 1) surface, where the FCC site has lower Ead (adsorption energy). In addition, after doping Al atoms on the Ti surface and sub-surface, the adsorption capacity of the N atom decreases. Especially when the Al atom exists on the Ti surface, this effect is very significant. And the Al atom also reduces the stability of the N atom in the subsurface O site at the same time. Finally, the diffusion process of N atoms from the surface to the subsurface was calculated and compared with and without Al doping. This paper provides fundamental insights into the diffusion mechanism in the nitriding treatment of titanium alloys. These calculation results can infer which titanium alloy is more suitable for nitriding.http://www.sciencedirect.com/science/article/pii/S2238785422015198TitaniumFirst-principles calculationNitridingAdsorptionDiffusion |
| spellingShingle | Guotan Liu Han Chen Weihong Gao Zhihao Huang Yuxi Yang Zifeng Li Mufu Yan Yu-dong Fu First-principles analysis on the nitrogen adsorption and diffusion in Ti alloy towards clarified diffusion mechanism in nitriding Journal of Materials Research and Technology Titanium First-principles calculation Nitriding Adsorption Diffusion |
| title | First-principles analysis on the nitrogen adsorption and diffusion in Ti alloy towards clarified diffusion mechanism in nitriding |
| title_full | First-principles analysis on the nitrogen adsorption and diffusion in Ti alloy towards clarified diffusion mechanism in nitriding |
| title_fullStr | First-principles analysis on the nitrogen adsorption and diffusion in Ti alloy towards clarified diffusion mechanism in nitriding |
| title_full_unstemmed | First-principles analysis on the nitrogen adsorption and diffusion in Ti alloy towards clarified diffusion mechanism in nitriding |
| title_short | First-principles analysis on the nitrogen adsorption and diffusion in Ti alloy towards clarified diffusion mechanism in nitriding |
| title_sort | first principles analysis on the nitrogen adsorption and diffusion in ti alloy towards clarified diffusion mechanism in nitriding |
| topic | Titanium First-principles calculation Nitriding Adsorption Diffusion |
| url | http://www.sciencedirect.com/science/article/pii/S2238785422015198 |
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