HYDROGEN DIFFUSION IN HCP Zr
We study the behavior of hydrogen (H) in the α and β phases of Zr and in the β phase of Nb, using the Siesta and Vasp first principles codes based on the density functional theory (DFT). We calculate the hydrogen solution energy, the binding energy of the H-H and H-Nb complexes, as well as, the mixi...
| Main Authors: | , |
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| Format: | Article |
| Language: | Spanish |
| Published: |
CEILAP-UNIDEF-CONICET-CITEDEF
2022-01-01
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| Series: | Anales (Asociación Física Argentina) |
| Subjects: | |
| Online Access: | https://anales.fisica.org.ar/index.php/analesafa/article/view/2302/2734 |