Hydrogen at symmetric tilt grain boundaries in aluminum: segregation energies and structural features
Abstract 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-atom...
Main Authors: | Cláudio M. Lousada, Pavel A. Korzhavyi |
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Format: | Article |
Language: | English |
Published: |
Nature Portfolio
2022-11-01
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Series: | Scientific Reports |
Online Access: | https://doi.org/10.1038/s41598-022-23535-9 |
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