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arXiv · 2409.09014

Hydrogen and Deuterium Tunneling in Niobium

Abdulaziz Abogoda·W. A. Shelton·I. Vekhter·J. A. Sauls
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Abstract

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.

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Abdulaziz Abogoda, W. A. Shelton, I. Vekhter, J. A. Sauls. 2024-09-13. Hydrogen and Deuterium Tunneling in Niobium. https://doi.org/10.1103/physrevb.111.l020103

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