Skip to Main content Skip to Navigation
Journal articles

Ab-initio calculations of hydrogen diffusion coefficient in monoclinic zirconia

Abstract : During the corrosion in primary water of zirconium, hydrogen from the water diffuses through the oxide. To better understand this process, we use Density Functional Theory with hybrid functionals to calculate the energetics of interstitial hydrogen ions in defect-free monoclinic zirconia. While there is only one stable site for hydride ions in zirconia, protons have four different sites. We calculate the migration paths and energies between insertion sites to obtain the diffusion coefficients of hydrogen. We find that protons diffuse orders of magnitude faster than hydride ions, proving that protons are responsible for diffusion of hydrogen in monoclinic zirconia.
Complete list of metadata

https://hal-cea.archives-ouvertes.fr/cea-03169490
Contributor : Contributeur Map Cea Connect in order to contact the contributor
Submitted on : Monday, March 15, 2021 - 1:30:16 PM
Last modification on : Wednesday, April 14, 2021 - 3:37:07 AM
Long-term archiving on: : Wednesday, June 16, 2021 - 6:49:14 PM

File

Barbour-JNM.R1.pdf
Files produced by the author(s)

Licence


Distributed under a Creative Commons Attribution - NonCommercial - NoDerivatives 4.0 International License

Identifiers

Collections

Citation

Orane Barbour, Jean-Paul Crocombette, Thomas Schuler, Marc Tupin. Ab-initio calculations of hydrogen diffusion coefficient in monoclinic zirconia. Journal of Nuclear Materials, Elsevier, 2020, 539, pp.152333. ⟨10.1016/j.jnucmat.2020.152333⟩. ⟨cea-03169490⟩

Share

Metrics

Record views

50