Combined theoretical and experimental study of Fe-Sn
intermetallic phases

a 2024

Combined theoretical and experimental study of Fe-Sn intermetallic phases

FRIÁK, Martin; Petr ČÍPEK; Pavla ROUPCOVÁ; Oldřich SCHNEEWEISS; Jana PAVLŮ et al.

Základní údaje

Originální název

Combined theoretical and experimental study of Fe-Sn intermetallic phases

Autoři

FRIÁK, Martin; Petr ČÍPEK; Pavla ROUPCOVÁ; Oldřich SCHNEEWEISS; Jana PAVLŮ ; Dominika FINK; Šárka MSALLAMOVÁ a Alena MICHALCOVÁ

Vydání

8th Users´ Conference of IT4Innovations, IT4Innovations National Supercomputing Center, 2024

Další údaje

Jazyk

angličtina

Typ výsledku

Konferenční abstrakt

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/24:00139102

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

FeSn2; mechanical and thermodynamic stability; theoretical and experimental study

Změněno: 17. 3. 2025 19:54, doc. Mgr. Jana Pavlů, Ph.D.

Anotace

V originále

There are conflicting literature reports related to Fe-Sn intermetallic phases, when, for example, the FeSn2 phase is theoretically predicted to be dynamically unstable due to imaginary phonon modes (see, e.g, C.-J. Yu et al., New J. Chem. 44 (2020) 21218, DOI:10.1039/d0nj04537c). We have, therefore, performed a combined theoretical and experimental study of both FeSn2 and FeSn intermetallics. The theoretical part consists of quantum-mechanical calculations of ground-state properties, including structural and magnetic properties. Computing phonon modes tested the dynamic stability, and the thermodynamic properties were subsequently assessed using quasi-harmonic approximation (QHA). The FeSn2 phase is computed stable, i.e., free of imaginary phonon modes. Importantly, vibrational degrees of freedom significantly affected the finite-temperature stability of FeSn2. We have also characterized Fe-Sn phases using our experimental samples, including X-ray analysis of structural aspects and Moessbauer measurements of magnetic properties. Both the lattice parameters and temperature-dependent Moessbauer factor (see also our previous paper M. Friák et al., Comp. Mater. Sci. 215 (2022) 111780, DOI:10.1016/j.commatsci.2022.111780) turned out to be in excellent agreement with our theoretical results.

Návaznosti

90254, velká výzkumná infrastruktura

Název: e-INFRA CZ II

Citovat

FRIÁK, Martin; Petr ČÍPEK; Pavla ROUPCOVÁ; Oldřich SCHNEEWEISS; Jana PAVLŮ; Dominika FINK; Šárka MSALLAMOVÁ a Alena MICHALCOVÁ. Combined theoretical and experimental study of Fe-Sn intermetallic phases. In 8th Users´ Conference of IT4Innovations, IT4Innovations National Supercomputing Center. 2024.

@proceedings{2484895,
   author = {Friák, Martin and Čípek, Petr and Roupcová, Pavla and Schneeweiss, Oldřich and Pavlů, Jana and Fink, Dominika and Msallamová, Šárka and Michalcová, Alena},
   booktitle = {8th Users´ Conference of IT4Innovations, IT4Innovations National Supercomputing Center},
   keywords = {FeSn2; mechanical and thermodynamic stability; theoretical and experimental study},
   language = {eng},
   title = {Combined theoretical and experimental study of Fe-Sn intermetallic phases},
   year = {2024}
}

TY  - CONF
ID  - 2484895
AU  - Friák, Martin - Čípek, Petr - Roupcová, Pavla - Schneeweiss, Oldřich - Pavlů, Jana - Fink, Dominika - Msallamová, Šárka - Michalcová, Alena
PY  - 2024
TI  - Combined theoretical and experimental study of Fe-Sn intermetallic phases
KW  - FeSn2
KW  - mechanical and thermodynamic stability
KW  - theoretical and experimental study
N2  - There are conflicting literature reports related to Fe-Sn intermetallic phases, when, for example, the FeSn2 phase is theoretically predicted to be dynamically unstable due to imaginary phonon modes (see, e.g, C.-J. Yu et al., New J. Chem. 44 (2020) 21218, DOI:10.1039/d0nj04537c). We have, therefore, performed a combined theoretical and experimental study of both FeSn2 and FeSn intermetallics. The theoretical part consists of quantum-mechanical calculations of ground-state properties, including structural and magnetic properties. Computing phonon modes tested the dynamic stability, and the thermodynamic properties were subsequently assessed using quasi-harmonic approximation (QHA). The FeSn2 phase is computed stable, i.e., free of imaginary phonon modes. Importantly, vibrational degrees of freedom significantly affected the finite-temperature stability of FeSn2. We have also characterized Fe-Sn phases using our experimental samples, including X-ray analysis of structural aspects and Moessbauer measurements of magnetic properties. Both the lattice parameters and temperature-dependent Moessbauer factor (see also our previous paper M. Friák et al., Comp. Mater. Sci. 215 (2022) 111780, DOI:10.1016/j.commatsci.2022.111780) turned out to be in excellent agreement with our theoretical results.
ER  -

FRIÁK, Martin; Petr ČÍPEK; Pavla ROUPCOVÁ; Oldřich SCHNEEWEISS; Jana PAVLŮ; Dominika FINK; Šárka MSALLAMOVÁ a Alena MICHALCOVÁ. Combined theoretical and experimental study of Fe-Sn intermetallic phases. In \textit{8th Users´ Conference of IT4Innovations, IT4Innovations National Supercomputing Center}. 2024.

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