Impact of thermal vibrations on the stability of the FeSn2
intermetallics

J 2025

Impact of thermal vibrations on the stability of the FeSn2 intermetallics

FRIAK, Martin; Petr ČÍPEK; Pavla ROUPCOVA; Oldrich SCHNEEWEISS; Jana PAVLŮ et al.

Základní údaje

Originální název

Impact of thermal vibrations on the stability of the FeSn2 intermetallics

Autoři

FRIAK, Martin; Petr ČÍPEK; Pavla ROUPCOVA; Oldrich SCHNEEWEISS; Jana PAVLŮ ; Dominika FINK; Sarka MSALLAMOVA; David HOLEC a Alena MICHALCOVA

Vydání

INTERMETALLICS, London, ELSEVIER SCI LTD, 2025, 0966-9795

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 4.800 v roce 2024

Označené pro přenos do RIV

Ano

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

FeSn2; Magnetism; Stability; Ab initio; Phonons

Štítky

14313010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 5. 1. 2026 09:25, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

We have performed a combined theoretical and experimental study of FeSn2 intermetallics. We were motivated by a scarcity of published data as well as previous theoretical calculations of the antiferromagnetic (AFM) state of FeSn2, when this compound was found mechanically unstable due to imaginary-frequency phonons. Addressing both mechanical and thermodynamic stability within density-functional-theory (DFT) calculations, we focused on the AFM state as well as the ferromagnetic (FM) state of FeSn2, which were both considered in earlier experiments. In contrast to the previous calculations, we found the AFM FeSn2 state mechanically stable (no imaginary-frequency phonons). The same is true for the FM state, which possesses a slightly higher energy than the AFM state. The mechanical stability allowed for assessing the thermodynamic properties within both harmonic approximations as well as computationally much more demanding quasi-harmonic approximation. Interestingly, while the static-lattice formation energy of AFM FeSn2 is negative and, therefore, the compound is predicted stable with respect to the decomposition into elemental end-members, phonon-related contributions have a destabilizing impact at low temperatures. Our calculations were complemented by the experimental characterization of Fe-Sn samples, and the experimental FeSn2 lattice parameters were found neatly matching the theoretical values.

Návaznosti

LM2018140, projekt VaV

Název: e-Infrastruktura CZ (Akronym: e-INFRA CZ)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, e-Infrastruktura CZ

90254, velká výzkumná infrastruktura

Název: e-INFRA CZ II

Citovat

FRIAK, Martin; Petr ČÍPEK; Pavla ROUPCOVA; Oldrich SCHNEEWEISS; Jana PAVLŮ; Dominika FINK; Sarka MSALLAMOVA; David HOLEC a Alena MICHALCOVA. Impact of thermal vibrations on the stability of the FeSn2 intermetallics. INTERMETALLICS. London: ELSEVIER SCI LTD, 2025, roč. 182, JUL, s. 1-9. ISSN 0966-9795. Dostupné z: https://doi.org/10.1016/j.intermet.2025.108755.

@article{2541319,
   author = {Friak, Martin and Čípek, Petr and Roupcova, Pavla and Schneeweiss, Oldrich and Pavlů, Jana and Fink, Dominika and Msallamova, Sarka and Holec, David and Michalcova, Alena},
   article_location = {London},
   article_number = {JUL},
   doi = {https://doi.org/10.1016/j.intermet.2025.108755},
   keywords = {FeSn2; Magnetism; Stability; Ab initio; Phonons},
   language = {eng},
   issn = {0966-9795},
   journal = {INTERMETALLICS},
   title = {Impact of thermal vibrations on the stability of the FeSn2 intermetallics},
   url = {https://www.sciencedirect.com/science/article/pii/S0966979525001207?via%3Dihub},
   volume = {182},
   year = {2025}
}

TY  - JOUR
ID  - 2541319
AU  - Friak, Martin - Čípek, Petr - Roupcova, Pavla - Schneeweiss, Oldrich - Pavlů, Jana - Fink, Dominika - Msallamova, Sarka - Holec, David - Michalcova, Alena
PY  - 2025
TI  - Impact of thermal vibrations on the stability of the FeSn2 intermetallics
JF  - INTERMETALLICS
VL  - 182
IS  - JUL
SP  - 1-9
EP  - 1-9
PB  - ELSEVIER SCI LTD
SN  - 09669795
KW  - FeSn2
KW  - Magnetism
KW  - Stability
KW  - Ab initio
KW  - Phonons
UR  - https://www.sciencedirect.com/science/article/pii/S0966979525001207?via%3Dihub
N2  - We have performed a combined theoretical and experimental study of FeSn2 intermetallics. We were motivated by a scarcity of published data as well as previous theoretical calculations of the antiferromagnetic (AFM) state of FeSn2, when this compound was found mechanically unstable due to imaginary-frequency phonons. Addressing both mechanical and thermodynamic stability within density-functional-theory (DFT) calculations, we focused on the AFM state as well as the ferromagnetic (FM) state of FeSn2, which were both considered in earlier experiments. In contrast to the previous calculations, we found the AFM FeSn2 state mechanically stable (no imaginary-frequency phonons). The same is true for the FM state, which possesses a slightly higher energy than the AFM state. The mechanical stability allowed for assessing the thermodynamic properties within both harmonic approximations as well as computationally much more demanding quasi-harmonic approximation. Interestingly, while the static-lattice formation energy of AFM FeSn2 is negative and, therefore, the compound is predicted stable with respect to the decomposition into elemental end-members, phonon-related contributions have a destabilizing impact at low temperatures. Our calculations were complemented by the experimental characterization of Fe-Sn samples, and the experimental FeSn2 lattice parameters were found neatly matching the theoretical values.
ER  -

FRIAK, Martin; Petr ČÍPEK; Pavla ROUPCOVA; Oldrich SCHNEEWEISS; Jana PAVLŮ; Dominika FINK; Sarka MSALLAMOVA; David HOLEC a Alena MICHALCOVA. Impact of thermal vibrations on the stability of the FeSn2 intermetallics. \textit{INTERMETALLICS}. London: ELSEVIER SCI LTD, 2025, roč.~182, JUL, s.~1-9. ISSN~0966-9795. Dostupné z: https://doi.org/10.1016/j.intermet.2025.108755.

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