ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Palladium deuteride: neutrons versus DFT
Abstract: We recently compared the atomic volume of H in PdHx, calculated with popular DFT schemes assuming purely octahedral (O) interstitial occupancy, to that obtained by neutron diffraction for x<0.8. Significant disagreement was revealed between theory/modelling based on H/D O-only occupancy and experiment. The DFT-calculated rate of lattice expansion for tetrahedral (T) occupancy is significantly higher than for O, suggesting a choice between two controversial possibilities: either there is no T occupancy and "standard" DFT - as applied to Pd-H2 for 50 years - does not work, or there is partial T occupancy at the 10-20% level. This proposal aims to explore D concentrations x>0.6. This will extend the range of available experimental data from neutrons and so bolster the comparison with DFT. Secondly, the measurements should reveal the mix of O and T (if any) occupancy at high x values.
Experimenter: Dr Keith McLennan
Experimenter: Professor Evan Gray
Local Contact: Dr Dominic Fortes
Experimenter: Dr Nicolas Armanet
DOI: 10.5286/ISIS.E.RB2310284
ISIS Experiment Number: RB2310284
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2310284-1 | HRPD | 23 July 2026 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
Select the data format above to find
out more about it.
Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Dr Keith McLennan et al; (2023): Palladium deuteride: neutrons versus DFT, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2310284
Data is released under the CC-BY-4.0 license.
