Short-Range Structure of Ti0.63V0.27Fe0.10D1.73 from Neutron Total Scattering and Reverse Monte Carlo Modelling

Mauroy, Henrik; Klyukin, Konstantin; Shelyapina, Marina G.; Keen, David A.; Thøgersen, Annett; Hauback, Bjørn C.; Sørby, Magnus H.

doi:10.3390/en13081947

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Short-Range Structure of Ti_0.63V_0.27Fe_0.10D_1.73 from Neutron Total Scattering and Reverse Monte Carlo Modelling

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Department for Neutron Materials Characterization, Institute for Energy Technology, P.O. Box 40, 2027 Kjeller, Norway

Department of Nuclear Physics Research Methods, Saint Petersburg State University, 1 Ulyanovskaya St., Peterhof, 198504 Saint Petersburg, Russia

Rutherford Appleton Laboratory, ISIS Facility, Harwell Campus, Didcot, Oxfordshire OX11 0QX, UK

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SINTEF Industry, P.O. Box 124 Blindern, 0314 Oslo, Norway

Author to whom correspondence should be addressed.

Energies 2020, 13(8), 1947; https://doi.org/10.3390/en13081947

Received: 13 March 2020 / Revised: 3 April 2020 / Accepted: 8 April 2020 / Published: 15 April 2020

(This article belongs to the Special Issue Fundamental and Applied Hydrogen Storage Materials Development)

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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_0.63V_0.27Fe_0.10D_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. View Full-Text

Keywords: hydrogen storage; BCC alloys; neutron total scattering; reverse Monte Carlo modelling

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MDPI and ACS Style

Mauroy, H.; Klyukin, K.; Shelyapina, M.G.; Keen, D.A.; Thøgersen, A.; Hauback, B.C.; Sørby, M.H. Short-Range Structure of Ti_0.63V_0.27Fe_0.10D_1.73 from Neutron Total Scattering and Reverse Monte Carlo Modelling. Energies 2020, 13, 1947. https://doi.org/10.3390/en13081947

AMA Style

Mauroy H, Klyukin K, Shelyapina MG, Keen DA, Thøgersen A, Hauback BC, Sørby MH. Short-Range Structure of Ti_0.63V_0.27Fe_0.10D_1.73 from Neutron Total Scattering and Reverse Monte Carlo Modelling. Energies. 2020; 13(8):1947. https://doi.org/10.3390/en13081947

Chicago/Turabian Style

Mauroy, Henrik, Konstantin Klyukin, Marina G. Shelyapina, David A. Keen, Annett Thøgersen, Bjørn C. Hauback, and Magnus H. Sørby. 2020. "Short-Range Structure of Ti_0.63V_0.27Fe_0.10D_1.73 from Neutron Total Scattering and Reverse Monte Carlo Modelling" Energies 13, no. 8: 1947. https://doi.org/10.3390/en13081947

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Short-Range Structure of Ti_0.63V_0.27Fe_0.10D_1.73 from Neutron Total Scattering and Reverse Monte Carlo Modelling

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