Abstract
The high-temperature motion of hydrogen in near stoichiometric yttrium dihydride (YHx, x = 1.62 and 1.87 at.%) was investigated using incoherent quasi-elastic neutron scattering and Density Functional Theory (DFT) calculations as a function of hydrogen stoichiometry. Translational motion (diffusivity) of hydrogen in yttrium dihydride was only observed in a temperature range of 1073–1173 K under vacuum environment. The hydrogen motion was found to be limited to the tetrahedral sublattice, and diffusivity of hydrogen was observed to increase with decreasing hydrogen stoichiometry. The same behavior was also supported with DFT calculations. The DFT results also indicated that certain migration paths with smaller energy barriers favored H jump resulting in higher diffusivities.
| Original language | English |
|---|---|
| Article number | 154972 |
| Journal | Journal of Nuclear Materials |
| Volume | 593 |
| DOIs | |
| State | Published - May 2024 |
Funding
This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05–00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). This research was supported by the Transformational Challenge Reactor program supported by the US Department of Energy, Office of Nuclear Energy. The report was authored by UT-Battelle under Contract No. DE-AC05–00OR22725 with the DOE. The data analysis and authoring are partially supported by the Laboratory Directed Research and Development funding from Idaho National Laboratory, managed by Battelle Energy Alliance, LLC under Contract No. DE-AC07–05ID14517. This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This research was supported by the Transformational Challenge Reactor program supported by the US Department of Energy, Office of Nuclear Energy . The report was authored by UT-Battelle under Contract No. DE-AC05–00OR22725 with the DOE. The data analysis and authoring are partially supported by the Laboratory Directed Research and Development funding from Idaho National Laboratory, managed by Battelle Energy Alliance, LLC under Contract No. DE-AC07–05ID14517 . This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory .
Keywords
- Diffusion
- Hydrogen
- Hydrogen mobility, Metal hydride
- Jump distance
- Yttrium hydride