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Bibliographic Details
Main Authors:	Abogoda, Abdulaziz, Shelton, W. A., Vekhter, I., Sauls, J. A.
Format:	Preprint
Published:	2024
Subjects:	Materials Science
Online Access:	https://arxiv.org/abs/2409.09014
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Table of 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.