ISIS Neutron and Muon Source Data Journal

Effects of local structure in hydrogen occupation distribution and diffusion.

Abstract: Multicomponent alloys have been studied to be employed in solid-state hydrogen storage since the H properties are highly related to the chemical composition of the alloy, allowing to tailor alloys for different applications. To help in alloy design, thermodynamic models are important since there is a huge compositional field to explore. As multicomponent alloys have different chemical local environments, understanding the H occupation on the interstitial sites of solid solutions is fundamental to improving the description of the thermodynamic of the M-H systems. Recently, it has shown that GEM could be employed to study the interstitial occupation in FCC dihydrides through pair-distribution function and Reverse Monte Carlo. Then, we believe that the same approach can be employed to study single-phase solid solutions to improve the modeling of multicomponent alloys for H storage.

Principal Investigator: Mr Otavio Abreu Pedroso
Experimenter: Professor Guilherme Zepon
Experimenter: Dr Yannick Champion
Local Contact: Dr Gabriel Perez

DOI: 10.5286/ISIS.E.RB2510272

ISIS Experiment Number: RB2510272

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Mr Otavio Abreu Pedroso et al; (2025): Effects of local structure in hydrogen occupation distribution and diffusion., STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510272

Data is released under the CC-BY-4.0 license.