Thermodynamic study of binary phase diagram iron-selenium

J 2025

Thermodynamic study of binary phase diagram iron-selenium

ZOBAC, Ondrej; David NOVÁK; Jana PAVLŮ; Martin FRIAK; Ales KROUPA et. al.

Základní údaje

Originální název

Thermodynamic study of binary phase diagram iron-selenium

Autoři

ZOBAC, Ondrej; David NOVÁK (203 Česká republika, domácí); Jana PAVLŮ (203 Česká republika, garant, domácí); Martin FRIAK a Ales KROUPA

Vydání

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, OXFORD, Elsevier Science, 2025, 0364-5916

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: 1.900 v roce 2023

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1016/j.calphad.2024.102774

UT WoS

001374148200001

EID Scopus

2-s2.0-85211025449

Klíčová slova anglicky

Fe-Se system; CALPHAD approach; Binary phase diagram; Ab initio modeling; Magnetic properties

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 6. 1. 2025 19:54, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

The binary phase diagram of the Fe-Se system was modeled by the thermodynamic CALPHAD approach for the first time. The thermodynamic description of this system was mainly based on the available experimental isobaric molar heat capacity of the Fe1.042Se (beta) phase in the temperature range of 25-777 degrees C and on the published proposed experimental phase diagrams. The formation enthalpies of Fe1.042Se (beta), Fe7Se8, Fe3Se4, FeSe (delta) and FeSe2 phases at 25 degrees C were also implemented into the phase diagram modeling. Magnetic properties and formation energy of the Fe3Se4 (gamma) phase were theoretically calculated by ab initio methods and implemented in the assessment.

Návaznosti

90254, velká výzkumná infrastruktura

Název: e-INFRA CZ II

Citovat

ZOBAC, Ondrej; David NOVÁK; Jana PAVLŮ; Martin FRIAK a Ales KROUPA. Thermodynamic study of binary phase diagram iron-selenium. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. OXFORD: Elsevier Science, 2025, roč. 88, MAR, s. 1-8. ISSN 0364-5916. Dostupné z: https://dx.doi.org/10.1016/j.calphad.2024.102774.

@article{2465337,
   author = {Zobac, Ondrej and Novák, David and Pavlů, Jana and Friak, Martin and Kroupa, Ales},
   article_location = {OXFORD},
   article_number = {MAR},
   doi = {http://dx.doi.org/10.1016/j.calphad.2024.102774},
   keywords = {Fe-Se system; CALPHAD approach; Binary phase diagram; Ab initio modeling; Magnetic properties},
   language = {eng},
   issn = {0364-5916},
   journal = {Calphad: Computer Coupling of Phase Diagrams and Thermochemistry},
   title = {Thermodynamic study of binary phase diagram iron-selenium},
   url = {https://www.sciencedirect.com/science/article/abs/pii/S0364591624001160?via%3Dihub},
   volume = {88},
   year = {2025}
}

TY  - JOUR
ID  - 2465337
AU  - Zobac, Ondrej - Novák, David - Pavlů, Jana - Friak, Martin - Kroupa, Ales
PY  - 2025
TI  - Thermodynamic study of binary phase diagram iron-selenium
JF  - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
VL  - 88
IS  - MAR
SP  - 1-8
EP  - 1-8
PB  - Elsevier Science
SN  - 03645916
KW  - Fe-Se system
KW  - CALPHAD approach
KW  - Binary phase diagram
KW  - Ab initio modeling
KW  - Magnetic properties
UR  - https://www.sciencedirect.com/science/article/abs/pii/S0364591624001160?via%3Dihub
N2  - The binary phase diagram of the Fe-Se system was modeled by the thermodynamic CALPHAD approach for the first time. The thermodynamic description of this system was mainly based on the available experimental isobaric molar heat capacity of the Fe1.042Se (beta) phase in the temperature range of 25-777 degrees C and on the published proposed experimental phase diagrams. The formation enthalpies of Fe1.042Se (beta), Fe7Se8, Fe3Se4, FeSe (delta) and FeSe2 phases at 25 degrees C were also implemented into the phase diagram modeling. Magnetic properties and formation energy of the Fe3Se4 (gamma) phase were theoretically calculated by ab initio methods and implemented in the assessment.
ER  -

ZOBAC, Ondrej; David NOVÁK; Jana PAVLŮ; Martin FRIAK a Ales KROUPA. Thermodynamic study of binary phase diagram iron-selenium. \textit{Calphad: Computer Coupling of Phase Diagrams and Thermochemistry}. OXFORD: Elsevier Science, 2025, roč.~88, MAR, s.~1-8. ISSN~0364-5916. Dostupné z: https://dx.doi.org/10.1016/j.calphad.2024.102774.

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