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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2409.09014 |
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| _version_ | 1866910793728000000 |
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| author | Abogoda, Abdulaziz Shelton, W. A. Vekhter, I. Sauls, J. A. |
| author_facet | Abogoda, Abdulaziz Shelton, W. A. Vekhter, I. Sauls, J. A. |
| contents | We use density functional methods to identify the atomic configurations of H and D atoms trapped by O impurities and embedded in bulk Nb. We calculate the double-well potential for O-H and O-D impurities, wave functions, and tunnel splittings for H and D atoms. Our results are in agreement with those obtained from analysis of heat capacity and neutron scattering measurements on Nb with low concentrations of O-H and O-D. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_09014 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Hydrogen and Deuterium Tunneling in Niobium Abogoda, Abdulaziz Shelton, W. A. Vekhter, I. Sauls, J. A. Materials Science We use density functional methods to identify the atomic configurations of H and D atoms trapped by O impurities and embedded in bulk Nb. We calculate the double-well potential for O-H and O-D impurities, wave functions, and tunnel splittings for H and D atoms. Our results are in agreement with those obtained from analysis of heat capacity and neutron scattering measurements on Nb with low concentrations of O-H and O-D. |
| title | Hydrogen and Deuterium Tunneling in Niobium |
| topic | Materials Science |
| url | https://arxiv.org/abs/2409.09014 |