Document Type
Article
Publication Date
1-1-2025
Abstract
We use density functional methods to identify the atomic configurations of H and D atoms trapped by O impurities embedded in bulk Nb. The O atoms are located at the octahedral position in the Nb body-centered cubic (BCC) lattice, and H (D) atoms tunnel between two degenerate tetrahedral sites separated by a mirror plane. Using nudged elastic band (NEB) methods, we calculate the double-well potential for O-H and O-D impurities and the wave functions and tunnel splittings for H and D atoms. Our results agree with those obtained from analysis of heat capacity and neutron scattering measurements on Nb with low concentrations of O-H and O-D.
Publication Source (Journal or Book title)
Physical Review B
Recommended Citation
Abogoda, A., Shelton, W., Vekhter, I., & Sauls, J. (2025). Hydrogen and deuterium tunneling in niobium. Physical Review B, 111 (2) https://doi.org/10.1103/PhysRevB.111.L020103