QUANTUM-MECHANICAL STUDY OF HLaNiSn INTERMETALLIC PHASE

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F25%3A00642824" target="_blank" >RIV/68081723:_____/25:00642824 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.37904/metal.2025.5089" target="_blank" >http://dx.doi.org/10.37904/metal.2025.5089</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.37904/metal.2025.5089" target="_blank" >10.37904/metal.2025.5089</a>

Result language

angličtina

Original language name

QUANTUM-MECHANICAL STUDY OF HLaNiSn INTERMETALLIC PHASE

Original language description

Energy storage remains a central challenge in realizing a complete transition to renewable energy sources, nwith hydrogen storage emerging as a particularly promising solution. Metal hydrides offer a viable platform due nto their high volumetric density of hydrogen and safety. However, further research is needed to identify ncompositions that combine high hydrogen capacity with fast hydrogen uptake and release at reasonable noperating temperatures. The La-Ni-Sn system exhibits notable structural and electronic properties, making it na candidate for hydrogen storage and energy applications. The binary compound LaNi₅ and the ternary phase nLaNiSn are known to form multiple hydrides, many of which remain poorly characterized. Using a quantumnmechanical approach, this study focuses on the stoichiometric H₁LaNiSn phase, namely its stability, nequilibrium properties, phonons, electronic structure and hydrogen absorption behavior. These results offer ncritical insight into the thermodynamic stability and electronic structure of H₁LaNiSn, enhancing the nunderstanding of its potential in hydrogen storage applications. We determined the ground-state properties, nincluding the lattice parameters, the electronic density of states and the phonon band structure. Additionally, nwe evaluated the temperature dependencies of key thermodynamic quantities (free energy, entropy and heat ncapacity) within the harmonic approximation. Importantly, the H₁LaNiSn phase was found to be mechanically nstable, supporting its viability as a hydrogen storage material.

Czech name

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Czech description

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Type

D - Article in proceedings

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/EH22_008%2F0004631" target="_blank" >EH22_008/0004631: Materials and technologies for sustainable development</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection

METAL 2025. Proceedings 34th International Conference on Metallurgy and Materials

ISBN

978-80-88365-27-3

ISSN

2694-9296

e-ISSN

—

Number of pages

6

Pages from-to

434-439

Publisher name

TANGER

Place of publication

Ostrava

Event location

Brno

Event date

May 21, 2025

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

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