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Hydrogen induced structural phase transformation in ScNiSn-based intermetallic hydride characterized by experimental and computational studies

Yartys, Volodymyr A. ; Berezovets, Vasyl V.; Vajeeston, Ponniah; Akselrud, Lev G.; Antonov, Vladimir; Fedotov, Vladimir; Klenner, Steffen; Pöttgen, Rainer; Chernyshov, Dmitry; Heere, Michael 1; Senyshyn, Anatoliy; Denys, Roman V.; Havela, Ladislav
1 Institut für Angewandte Materialien – Energiespeichersysteme (IAM-ESS), Karlsruher Institut für Technologie (KIT)

Abstract:

Understanding an interrelation between the structure, chemical composition and hydrogenation properties of intermetallic hydrides is crucial for the improvement of their hydrogen storage performance. Ability to form the hydrides and to tune the thermodynamics and kinetics of their interaction with hydrogen is related to their chemical composition. Some features of the metal–hydrogen interactions remain however poorly studied, including chemistry of Sc-containing hydrides. ZrNiAl-type ScNiSn-based intermetallic hydride has been probed in the present work using a broad range of experimental techniques including Synchrotron and Neutron Powder Diffraction, $^{119}$Sn Möessbauer Spectroscopy, hydrogenation at pressures reaching several kbar H$_2$ and hydrogen Thermal Desorption Spectroscopy studies. Computational DFT calculations have been furthermore performed. This allowed to establish the mechanism of the phase-structural transformation and electronic structure changes causing a unique contraction of the metal lattice of intermetallic alloy and the formation of the ...H-Ni-H-Ni… chains in the structure with H atoms carrying a partial negative charge. ... mehr


Verlagsausgabe §
DOI: 10.5445/IR/1000153755
Veröffentlicht am 16.12.2022
Originalveröffentlichung
DOI: 10.1016/j.actamat.2022.118549
Scopus
Zitationen: 2
Web of Science
Zitationen: 1
Dimensions
Zitationen: 2
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Angewandte Materialien – Energiespeichersysteme (IAM-ESS)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 01.01.2023
Sprache Englisch
Identifikator ISSN: 1359-6454, 1873-2453
KITopen-ID: 1000153755
HGF-Programm 38.02.01 (POF IV, LK 01) Fundamentals and Materials
Erschienen in Acta Materialia
Verlag Elsevier
Band 244
Seiten Art.-Nr.: 118549
Vorab online veröffentlicht am 24.11.2022
Schlagwörter Metal-hydrogen systems, Metal hydride, Neutron powder diffraction, Mössbauer spectroscopy, DFT calculations
Nachgewiesen in Web of Science
Scopus
Dimensions
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