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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...

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Detalles Bibliográficos
Autores principales: Lousada, Cláudio M., Korzhavyi, Pavel A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
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