- Physical Review Journals
All JournalsPhysics Magazine

Physical Review B

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Letter
  • Open Access

Hydrogen and deuterium tunneling in niobium

Abdulaziz Abogoda1,2, W. A. Shelton3, I. Vekhter3, and J. A. Sauls1,*

  • *Contact author: sauls@lsu.edu
PDF

Phys. Rev. B 111, L020103 – Published 21 January, 2025

DOI: https://doi.org/10.1103/PhysRevB.111.L020103

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.

View figure in article

Physics Subject Headings (PhySH)

Article Text

References (41)

  1. A. Grassellino, A. Romanenko, Y. Trenikhina, M. Checchin, M. Martinello, O. S. Melnychuk, S. Chandrasekaran, D. A. Sergatskov, S. Posen, A. C. Crawford et al., Unprecedented quality factors at accelerating gradients up to 45MVm−1 in niobium superconducting resonators via low temperature nitrogen infusion, Supercond. Sci. Tech. 30, 094004 (2017).
  2. A. Romanenko, R. Harnik, A. Grassellino, R. Pilipenko, Y. Pischalnikov, Z. Liu, O. S. Melnychuk, B. Giaccone, O. Pronitchev, T. Khabiboulline et al., Search for dark photons with superconducting radio frequency cavities, Phys. Rev. Lett. 130, 261801 (2023).
  3. Z. Bogorad, A. Hook, Y. Kahn, and Y. Soreq, Probing axionlike particles and the axiverse with superconducting radio-frequency cavities, Phys. Rev. Lett. 123, 021801 (2019).
  4. C. Gao and R. Harnik, Axion searches with two superconducting radio-frequency cavities, J. High Energ. Phys. 2021, 53 (2021).
  5. A. Berlin, D. Blas, R. T. D'Agnolo, S. A. R. Ellis, R. Harnik, Y. Kahn, J. Schütte-Engel, and M. Wentzel, Electromagnetic cavities as mechanical bars for gravitational waves, Phys. Rev. D 108, 084058 (2023).
  6. H. Ueki and J. A. Sauls, Photon frequency conversion in high-Q superconducting resonators: Axion electrodynamics, QED and nonlinear Meissner radiation, Prog. Theor. Exp. Phys. 2024, 123I01 (2024).
  7. M. Zarea, H. Ueki, and J. A. Sauls, Electromagnetic Response of Disordered Superconducting Cavities, Frontiers in Superconducting Materials 3, 1 (2023).
  8. J. A. Sauls, Theory of disordered superconductors with applications to nonlinear current response, Prog. Theor. Exp. Phys. 2022, 033I03 (2022).
  9. J. M. Sage, V. Bolkhovsky, W. D. Oliver, B. Turek, and P. B. Welander, Study of loss in superconducting coplanar waveguide resonators, J. Appl. Phys. 109, 063915 (2011).
  10. A. Romanenko and D. I. Schuster, Understanding quality factor degradation in superconducting niobium cavities at low microwave field amplitudes, Phys. Rev. Lett. 119, 264801 (2017).
  11. C. R. H. McRae, H. Wang, J. Gao, M. R. Vissers, T. Brecht, A. Dunsworth, D. P. Pappas, and J. Mutus, Materials loss measurements using superconducting microwave resonators, Rev. Sci. Instrum. 91, 091101 (2020).
  12. M. H. Devoret and R. J. Schoelkopf, Superconducting circuits for quantum information: An outlook, Science 339, 1169 (2013).
  13. C. Müller, J. H. Cole, and J. Lisenfeld, Towards understanding two-level-systems in amorphous solids: Insights from quantum circuits, Rep. Prog. Phys. 82, 124501 (2019).
  14. J. Gao, M. Daal, A. Vayonakis, S. Kumar, J. Zmuidzinas, B. Sadoulet, B. A. Mazin, P. K. Day, and H. G. Leduc, Experimental evidence for a surface distribution of two-level systems in superconducting lithographed microwave resonators, Appl. Phys. Lett. 92, 152505 (2008).
  15. A. Romanenko, R. Pilipenko, S. Zorzetti, D. Frolov, M. Awida, S. Belomestnykh, S. Posen, and A. Grassellino, Three-dimensional superconducting resonators at T<20mK with photon lifetimes up to T1=2 s, Phys. Rev. Appl. 13, 034032 (2020).
  16. M. V. P. Altoé, A. Banerjee, C. Berk, A. Hajr, A. Schwartzberg, C. Song, M. Alghadeer, S. Aloni, M. J. Elowson, J. M. Kreikebaum et al., Localization and mitigation of loss in niobium superconducting circuits, PRX Quantum 3, 020312 (2022).
  17. D. Bafia, A. Murthy, A. Grassellino, and A. Romanenko, Oxygen vacancies in niobium pentoxide as a source of two-level system losses in superconducting niobium, arXiv:2108.13352.
  18. J. Verjauw, A. Potočnik, M. Mongillo, R. Acharya, F. Mohiyaddin, G. Simion, A. Pacco, T. Ivanov, D. Wan, A. Vanleenhove et al., Investigation of microwave loss induced by oxide regrowth in high-Q niobium resonators, Phys. Rev. Appl. 16, 014018 (2021).
  19. E. Sheridan, T. F. Harrelson, E. Sivonxay, K. A. Persson, M. V. P. Altoé, I. Siddiqi, D. F. Ogletree, D. I. Santiago, and S. M. Griffin, Microscopic theory of magnetic disorder-induced decoherence in superconducting Nb films, arXiv:2111.11684.
  20. The quality factor is the ratio of the photon lifetime T1 to the period 2π/ω, i.e., Q≡ωT1/2π, and is a measure of the of efficiency of the SRF cavity in preserving the energy of the electromagnetic field.
  21. G. Pfeiffer and H. Wipf, The trapping of hydrogen in niobium by nitrogen interstitials, J. Phys. F: Met. Phys. 6, 167 (1976).
  22. C. Morkel, H. Wipf, and K. Neumaier, Nitrogen-hydrogen interstitial pair in niobium as a new system showing atomic tunneling, Phys. Rev. Lett. 40, 947 (1978).
  23. A. Magerl, J. J. Rush, J. M. Rowe, D. Richter, and H. Wipf, Local hydrogen vibrations in Nb in the presence of interstitial (N,O) and substitutional (V) impurities, Phys. Rev. B 27, 927 (1983).
  24. H. Wipf and K. Neumaier, H and D tunneling in niobium, Phys. Rev. Lett. 52, 1308 (1984).
  25. G. Bellessa, Low-temperature ultrasonic study of trapped hydrogen in niobium, Phys. Rev. B 32, 5481 (1985).
  26. A. Magerl, A. J. Dianoux, H. Wipf, K. Neumaier, and I. S. Anderson, Concentration dependence and temperature dependence of hydrogen tunneling in Nb(OH)x, Phys. Rev. Lett. 56, 159 (1986).
  27. P. W. Anderson, B. I. Halperin, and C. M. Varma, Anomalous low-temperature thermal properties of glasses and spin glasses, Phil. Mag. 25, 1 (1972).
  28. W. A. Phillips, Tunneling states in amorphous solids, J. Low Temp. Phys. 7, 351 (1972).
  29. H. Wipf, A. Magerl, S. M. Shapiro, S. K. Satija, and W. Thomlinson, Neutron-spectroscopic evidence for hydrogen tunneling states in niobium, Phys. Rev. Lett. 46, 947 (1981).
  30. Atomic masses and isotopic composition of the elements, in CRC Handbook of Chemistry and Physics, 104th ed., edited by J. R. Rumble (CRC Press/Taylor & Francis, Boca Raton, 2020).
  31. P. Giannozzi et al., quantum espresso: A modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
  32. P. Giannozzi , Advanced capabilities for materials modelling with quantum espresso, J. Phys.: Condens. Matter 29, 465901 (2017).
  33. P. Giannozzi , quantum espresso toward the exascale, J. Chem. Phys. 152, 154105 (2020).
  34. G.-R. Qian, X. Dong, X.-F. Zhou, Y. Tian, A. R. Oganov, and H.-T. Wang, Variable cell nudged elastic band method for studying solid-solid structural phase transitions, Comput. Phys. Commun. 184, 2111 (2013).
  35. H. Jónsson, G. Mills, and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations (World Scientific, Singapore, 1998), pp. 385–404.
  36. G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, E. Passaro, J. Yu, and N. Marzari, A standard solid state pseudopotentials (SSSP) library optimized for precision and efficiency, Materials Cloud Archive 2023.65 (2023).
  37. H. Pfeiffer and H. Peisl, Lattice expansion of niobium and tantalum due to dissolved hydrogen and deuterium, Phys. Lett. A 60, 363 (1977).
  38. A. Blomqvist, G. K. Pálsson, C. M. Araújo, R. Ahuja, and B. Hjörvarsson, Significance of self-trapping on hydrogen diffusion, Phys. Rev. Lett. 105, 185901 (2010).
  39. P. G. Sundell and G. Wahnström, Self-trapping and diffusion of hydrogen in Nb and Ta from first principles, Phys. Rev. B 70, 224301 (2004).
  40. G. Henkelman, B. P. Uberuaga, and H. Jónsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys. 113, 9901 (2000).
  41. H. R. Schober and A. M. Stoneham, Diffusion of Hydrogen in Niobium, Phys. Rev. Lett. 60, 2307 (1988).

Outline

Information

Phys. Rev. B 111, L020103– Published 21 January, 2025
  • Received 13 September 2024
  • Revised 6 January 2025
  • Accepted 10 January 2025
Crossmark - Check for updates button
Creative Commons Logo

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation