A first-principles study on the hydrogen trap characteristics of coherent nano-precipitates in α-Fe
| Autor: | Lijie Qiao, Ma Yuan, Lei Gao, Yufang Shi, Heyuan Wang, Zhishan Mi, Z.Y. Liu, Yanjing Su, Yu Yan |
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| Rok vydání: | 2020 |
| Předmět: |
Nial
Materials science Hydrogen Renewable Energy Sustainability and the Environment Energy Engineering and Power Technology chemistry.chemical_element Charge (physics) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular physics 0104 chemical sciences Fuel Technology chemistry Vacancy defect Nano Density functional theory 0210 nano-technology Tin computer Hydrogen embrittlement computer.programming_language |
| Zdroj: | International Journal of Hydrogen Energy. 45:27941-27949 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2020.07.123 |
| Popis: | Density functional theory (DFT) calculations have been carried out to investigate the hydrogen trap characteristics of a serial of nano-precipitates (VC, VN, TiN, NbN, NbC, and NiAl) in α-Fe. The H atom solution energies calculations in bulk nano-precipitates indicate that ideal nano-precipitates could not trap H atoms, while the vacancies in nano-precipitates could reduce the H atom solution energies. With respect to the coherent interfaces between α-Fe and nano-precipitates, tetrahedral sites are possible hydrogen traps. Volume evolutions and Bader charge analyses have been performed and it was found the strain at the coherent interface benefits to the hydrogen trap. In addition, the vacancies near the coherent interfaces could be fine hydrogen traps, which is attributed to the combined effect of strain and vacancy. This study could provide guidance to design nano-precipitates in steel to suppress the hydrogen embrittlement. |
| Databáze: | OpenAIRE |
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