Sluggish hydrogen diffusion and hydrogen decreasing stacking fault energy in a high-entropy alloy
© 2020 Elsevier Ltd Hydrogen diffusion and its interaction with dislocations play an important role in hydrogen embrittlement, however, such a process in multiple-principal high entropy alloys (HEAs) is still elusive. Here, first-principles calculations were performed to investigate the solution...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
2021
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| Online Access: | http://hdl.handle.net/20.500.11937/82432 |
| _version_ | 1848764507840577536 |
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| author | Xie, Z. Wang, Y. Lu, Chunsheng Dai, L. |
| author_facet | Xie, Z. Wang, Y. Lu, Chunsheng Dai, L. |
| author_sort | Xie, Z. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | © 2020 Elsevier Ltd
Hydrogen diffusion and its interaction with dislocations play an important role in hydrogen embrittlement, however, such a process in multiple-principal high entropy alloys (HEAs) is still elusive. Here, first-principles calculations were performed to investigate the solution and diffusion of hydrogen and its effect on the stacking fault energy of FeCoNiCrMn. It is shown that the unique lattice distortion in HEAs causes a wide distribution of local hydrogen solution energy, and the trapping of hydrogen in low energy sites increases diffusion barriers. The zigzag path and asymmetry of forward and backward diffusion result in the sluggish diffusion of hydrogen. Furthermore, hydrogen reduces unstable and stable stacking fault energies, originated from the transfer of electron between hydrogen and metal atoms, which promotes formation of deformation twins. This provides a theoretical guidance for designing novel engineering materials with optimal combination of their mechanical properties and hydrogen embrittlement resistance. |
| first_indexed | 2025-11-14T11:20:28Z |
| format | Journal Article |
| id | curtin-20.500.11937-82432 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T11:20:28Z |
| publishDate | 2021 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-824322021-06-28T01:58:20Z Sluggish hydrogen diffusion and hydrogen decreasing stacking fault energy in a high-entropy alloy Xie, Z. Wang, Y. Lu, Chunsheng Dai, L. © 2020 Elsevier Ltd Hydrogen diffusion and its interaction with dislocations play an important role in hydrogen embrittlement, however, such a process in multiple-principal high entropy alloys (HEAs) is still elusive. Here, first-principles calculations were performed to investigate the solution and diffusion of hydrogen and its effect on the stacking fault energy of FeCoNiCrMn. It is shown that the unique lattice distortion in HEAs causes a wide distribution of local hydrogen solution energy, and the trapping of hydrogen in low energy sites increases diffusion barriers. The zigzag path and asymmetry of forward and backward diffusion result in the sluggish diffusion of hydrogen. Furthermore, hydrogen reduces unstable and stable stacking fault energies, originated from the transfer of electron between hydrogen and metal atoms, which promotes formation of deformation twins. This provides a theoretical guidance for designing novel engineering materials with optimal combination of their mechanical properties and hydrogen embrittlement resistance. 2021 Journal Article http://hdl.handle.net/20.500.11937/82432 10.1016/j.mtcomm.2020.101902 restricted |
| spellingShingle | Xie, Z. Wang, Y. Lu, Chunsheng Dai, L. Sluggish hydrogen diffusion and hydrogen decreasing stacking fault energy in a high-entropy alloy |
| title | Sluggish hydrogen diffusion and hydrogen decreasing stacking fault energy in a high-entropy alloy |
| title_full | Sluggish hydrogen diffusion and hydrogen decreasing stacking fault energy in a high-entropy alloy |
| title_fullStr | Sluggish hydrogen diffusion and hydrogen decreasing stacking fault energy in a high-entropy alloy |
| title_full_unstemmed | Sluggish hydrogen diffusion and hydrogen decreasing stacking fault energy in a high-entropy alloy |
| title_short | Sluggish hydrogen diffusion and hydrogen decreasing stacking fault energy in a high-entropy alloy |
| title_sort | sluggish hydrogen diffusion and hydrogen decreasing stacking fault energy in a high-entropy alloy |
| url | http://hdl.handle.net/20.500.11937/82432 |