Prevent hydrogen damage in α-Cr2O3/α-Fe2O3 (0 0 0 1) interface
| Autor: | Lijie Qiao, Xiaolong Li, Changmin Shi, Li Chen, Dongchao Wang, Zhishan Mi, Hongmei Liu, Lei Gao |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
Hydrogen Hydrogen damage Binding energy General Physics and Astronomy chemistry.chemical_element Cleavage (crystal) 02 engineering and technology Surfaces and Interfaces General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Crystallography Octahedron chemistry Vacancy defect Work function 0210 nano-technology Practical implications |
| Zdroj: | Applied Surface Science. 475:294-301 |
| ISSN: | 0169-4332 |
| DOI: | 10.1016/j.apsusc.2018.12.272 |
| Popis: | By means of first-principles calculations based on the density-functional theory, we investigate the vacancy trappings prevent hydrogen damage in two dimension α-Cr2O3/α-Fe2O3 (0 0 0 1) interface structure. Our calculations show that H atoms prefer to occupy the unoccupied O atoms octahedral interstitial site (Osite) in the center of the interface structure without vacancy defect, weakening the cleavage strength of Fe and O atoms and decreasing the work function and stability of interface structure. To prevent hydrogen damage in this interface structure, we model three Fe, Cr and O vacancy defects in this interface structure, respectively. Fe and Cr vacancy defects with lower H binding energy and higher work function, are better hydrogen trappings compared to O vacancy. These results confirm the Fe and Cr vacancy defects are effective hydrogen trappings to prevent hydrogen damage for passive film of steel, which has significant practical implications. |
| Databáze: | OpenAIRE |
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