Short-Range Structure of Ti 0.63 V 0.27 Fe 0.10 D 1.73 from Neutron Total Scattering and Reverse Monte Carlo Modelling

Henrik Mauroy, Konstantin Klyukin, Marina G. Shelyapina, David A. Keen, Annett Thøgersen, Bjørn C. Hauback and Magnus H. Sørby
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Henrik Mauroy: Department for Neutron Materials Characterization, Institute for Energy Technology, P.O. Box 40, 2027 Kjeller, Norway
Konstantin Klyukin: Department of Nuclear Physics Research Methods, Saint Petersburg State University, 1 Ulyanovskaya St., Peterhof, 198504 Saint Petersburg, Russia
Marina G. Shelyapina: Department of Nuclear Physics Research Methods, Saint Petersburg State University, 1 Ulyanovskaya St., Peterhof, 198504 Saint Petersburg, Russia
David A. Keen: Rutherford Appleton Laboratory, ISIS Facility, Harwell Campus, Didcot, Oxfordshire OX11 0QX, UK
Annett Thøgersen: SINTEF Industry, P.O. Box 124 Blindern, 0314 Oslo, Norway
Bjørn C. Hauback: Department for Neutron Materials Characterization, Institute for Energy Technology, P.O. Box 40, 2027 Kjeller, Norway
Magnus H. Sørby: Department for Neutron Materials Characterization, Institute for Energy Technology, P.O. Box 40, 2027 Kjeller, Norway

Energies, 2020, vol. 13, issue 8, 1-14

Abstract: Ti-V-based body-centered cubic (BCC) alloys have potential for large-scale hydrogen storage if expensive vanadium is substituted with much cheaper Fe-containing ferrovanadium. Use of ferrovanadium reduces the alloys’ hydrogen storage capacity. This is puzzling since the amount of Fe is low and hydrogen atoms are accommodated in interstitial sites which are partly coordinated by Fe in many intermetallic compounds. The present work is aimed at finding a structural explanation for Fe-induced capacity loss in Ti-V alloys. Since such alloys and their hydrides are highly disordered without long-range occupational order of the different metal species, it was necessary to employ a technique which is sensitive to local structure. Neutron total scattering coupled with reverse Monte Carlo modelling was thus employed to elucidate short-range atomic correlations in Ti 0.63 V 0.27 Fe 0.10 D 1.73 from the pair distribution function. It was found that Fe atoms form clusters and that the majority of the vacant interstitial sites are within these clusters. These clusters take the same face-centered cubic structure as the Ti-V matrix in the deuteride and thus they are not simply unreacted Fe which has a BCC structure. The presence of Fe clusters is confirmed by transmission electron microscopy. Density functional theory calculations indicate that the clustering is driven by thermodynamics.

Keywords: hydrogen storage; BCC alloys; neutron total scattering; reverse Monte Carlo modelling (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2020
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