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Original title:
FIRST-PRINCIPLES STUDY OF THERMODYNAMIC STABILITY AND ELASTICITY OF La5Ni19
Authors: Friák, Martin ; Kovaříková Oweis, Sabina ; Pavlů, Jana ; Holec, D. ; Zobač, Ondřej ; Kawuloková, M. ; Zlá, S. ; Smetana, B.
Document type: Papers
Conference/Event: Metal 2025 - International Conference on Metallurgy and Materials /34./, Brno (CZ), 20250521
Year: 2025
Language: eng
Abstract: La-Ni compounds are considered promising candidates for future hydrogen-storage applications. Some of the \nLa-Ni phases have been insufficiently studied so far and some critically important data are missing. In \nparticular, the La5Ni19 intermetallic compound is reported to crystallize in either hexagonal or trigonal R3 phase, \nbut the stability of these two variants has not been satisfactorily addressed. We have employed quantum\nmechanical calculations implementing the density functional theory within the generalized gradient \napproximation to determine the ground-state structural, electronic, magnetic, thermodynamic, and elastic \nproperties of the two phases. The hexagonal phase is described by a computational cell containing 48 atoms, \nwhile the trigonal phase contains 72 atoms. Both computational cells are strongly anisotropic. Static lattice \ncalculations indicate that both phases are very similar with the hexagonal phase having a slightly lower \nformation energy (by less than 1 meV/atom). The computational cell volumes and the total magnetic moments \nare practically identical in both phases. Further, the stress-strain method proved (by computing a full tensor of \nthe second-order elastic constants) that both phases are mechanically stable.
Keywords: elasticity; La-Ni; quantum-mechanical calculations; stability; thermodynamics
Project no.: EH22_008/0004631
Funding provider: GA MŠk
Host item entry: METAL 2025. Proceedings 34th International Conference on Metallurgy and Materials, ISBN 978-80-88365-27-3, ISSN 2694-9296
Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available in the digital repository of the Academy of Sciences.
Original record: https://hdl.handle.net/11104/0372669
Permalink: http://www.nusl.cz/ntk/nusl-692752
The record appears in these collections:
Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers
Authors: Friák, Martin ; Kovaříková Oweis, Sabina ; Pavlů, Jana ; Holec, D. ; Zobač, Ondřej ; Kawuloková, M. ; Zlá, S. ; Smetana, B.
Document type: Papers
Conference/Event: Metal 2025 - International Conference on Metallurgy and Materials /34./, Brno (CZ), 20250521
Year: 2025
Language: eng
Abstract: La-Ni compounds are considered promising candidates for future hydrogen-storage applications. Some of the \nLa-Ni phases have been insufficiently studied so far and some critically important data are missing. In \nparticular, the La5Ni19 intermetallic compound is reported to crystallize in either hexagonal or trigonal R3 phase, \nbut the stability of these two variants has not been satisfactorily addressed. We have employed quantum\nmechanical calculations implementing the density functional theory within the generalized gradient \napproximation to determine the ground-state structural, electronic, magnetic, thermodynamic, and elastic \nproperties of the two phases. The hexagonal phase is described by a computational cell containing 48 atoms, \nwhile the trigonal phase contains 72 atoms. Both computational cells are strongly anisotropic. Static lattice \ncalculations indicate that both phases are very similar with the hexagonal phase having a slightly lower \nformation energy (by less than 1 meV/atom). The computational cell volumes and the total magnetic moments \nare practically identical in both phases. Further, the stress-strain method proved (by computing a full tensor of \nthe second-order elastic constants) that both phases are mechanically stable.
Keywords: elasticity; La-Ni; quantum-mechanical calculations; stability; thermodynamics
Project no.: EH22_008/0004631
Funding provider: GA MŠk
Host item entry: METAL 2025. Proceedings 34th International Conference on Metallurgy and Materials, ISBN 978-80-88365-27-3, ISSN 2694-9296
Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available in the digital repository of the Academy of Sciences.
Original record: https://hdl.handle.net/11104/0372669
Permalink: http://www.nusl.cz/ntk/nusl-692752
The record appears in these collections:
Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers
Record created 2025-12-16, last modified 2026-05-31