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Hydrogen at symmetric tilt grain boundaries in aluminum: segregation energies and structural features
Aluminum is envisioned to be an important material in future hydrogen-based energy systems. Here we report an ab initio investigation on the interactions between H-atoms and common grain boundaries (GBs) of fcc Al: Σ9, Σ5, Σ11 and Σ3. We found that upon segregation to the GBs, single H-atoms can cau...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9674852/ https://www.ncbi.nlm.nih.gov/pubmed/36400815 http://dx.doi.org/10.1038/s41598-022-23535-9 |