Hydrogen induced structural phase transformation in ScNiSn-based intermetallic hydride characterized by experimental and computational studies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10468605" target="_blank" >RIV/00216208:11320/23:10468605 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=bTEzU9iGVa" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=bTEzU9iGVa</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.actamat.2022.118549" target="_blank" >10.1016/j.actamat.2022.118549</a>
Alternative languages
Result language
angličtina
Original language name
Hydrogen induced structural phase transformation in ScNiSn-based intermetallic hydride characterized by experimental and computational studies
Original language description
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, 119Sn Mo center dot essbauer Spectroscopy, hydrogenation at pressures reaching several kbar H2 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. Such hydrogen absorption accompanied by a formation of a covalent Ni-H bonding and causing an unusual behavior contracts to the conventionally observed bonding mechanism of hydrogen in metals as based on the metallic bonding frequently accompanied by a jumping diffusion movement of the inserted H atoms - in contrast to the directional Metal-Hydrogen bonding observed in the present work. At high applied pressures ScNiSnH0.83 orthorhombic TiNiSi type hydride is formed with H atoms filling Sc3Ni tetrahedra. Finally, this study shows that scandium closely resembles the behavior of the heavy rare earth metal holmium.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Acta Materialia
ISSN
1359-6454
e-ISSN
1873-2453
Volume of the periodical
244
Issue of the periodical within the volume
leden
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
118549
UT code for WoS article
000976999900001
EID of the result in the Scopus database
2-s2.0-85142858929