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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2512.19624 |
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| _version_ | 1866909973733179392 |
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| author | Abogoda, Abdulaziz Sauls, J. A. |
| author_facet | Abogoda, Abdulaziz Sauls, J. A. |
| contents | We investigate isolated O-H and O-D pairs trapped in BCC Nb using a machine-learning interatomic potential (MLIP) trained to density-functional theory (DFT). The MLIP enables large-supercell analysis and identification of trapping sites within BCC Nb, as well as efficient mapping of three-dimensional (3D) potential-energy surfaces. In addition to the pair of tetrahedral``face'' sites previously identified based on DFT, we identify a lower-energy pair of ``edge'' trapping sites and confirm the stability of H and D at these trapping sites with DFT. We solve the Schrödinger equation for H and D in the 3D potential that surrounds the trapping sites. Solutions based on the static-lattice limit yield tunnel splittings in the range $J/h \in\{3-100\}$ GHz for both trapping sites. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_19624 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Trapping and Tunneling of Hydrogen, Deuterium and Oxygen in Niobium Abogoda, Abdulaziz Sauls, J. A. Other Condensed Matter We investigate isolated O-H and O-D pairs trapped in BCC Nb using a machine-learning interatomic potential (MLIP) trained to density-functional theory (DFT). The MLIP enables large-supercell analysis and identification of trapping sites within BCC Nb, as well as efficient mapping of three-dimensional (3D) potential-energy surfaces. In addition to the pair of tetrahedral``face'' sites previously identified based on DFT, we identify a lower-energy pair of ``edge'' trapping sites and confirm the stability of H and D at these trapping sites with DFT. We solve the Schrödinger equation for H and D in the 3D potential that surrounds the trapping sites. Solutions based on the static-lattice limit yield tunnel splittings in the range $J/h \in\{3-100\}$ GHz for both trapping sites. |
| title | Trapping and Tunneling of Hydrogen, Deuterium and Oxygen in Niobium |
| topic | Other Condensed Matter |
| url | https://arxiv.org/abs/2512.19624 |