Quantum-mechanical study of Fe-Al-based intermetallic compounds

a 2019

Quantum-mechanical study of Fe-Al-based intermetallic compounds

FRIÁK, Martin, Yvonna JIRÁSKOVÁ, David HOLEC, Nikola KOUTNÁ, Ivana MIHÁLIKOVÁ et. al.

Basic information

Original name

Quantum-mechanical study of Fe-Al-based intermetallic compounds

Authors

FRIÁK, Martin (203 Czech Republic, guarantor), Yvonna JIRÁSKOVÁ (203 Czech Republic), David HOLEC (40 Austria), Nikola KOUTNÁ (203 Czech Republic, belonging to the institution), Ivana MIHÁLIKOVÁ (203 Czech Republic), Anton SLÁVIK (203 Czech Republic), Naděžda PIZÚROVÁ (203 Czech Republic), Ferdinand DOBEŠ (203 Czech Republic), Petr DYMÁČEK (203 Czech Republic), Petr ŠESTÁK (203 Czech Republic), Jan FIKAR (203 Czech Republic), Sabina KOVAŘÍKOVÁ OWEIS (203 Czech Republic, belonging to the institution), Monika VŠIANSKÁ (203 Czech Republic, belonging to the institution), Jana PAVLŮ (203 Czech Republic, belonging to the institution), Vilma BURŠÍKOVÁ (203 Czech Republic, belonging to the institution), Jörg NEUGEBAUER (276 Germany) and Mojmír ŠOB (203 Czech Republic, belonging to the institution)

Edition

Intermetallics 2019, 2019

Other information

Language

English

Type of outcome

Konferenční abstrakt

Field of Study

10403 Physical chemistry

Country of publisher

Germany

Confidentiality degree

není předmětem státního či obchodního tajemství

RIV identification code

RIV/00216224:14310/19:00108281

Organization unit

Faculty of Science

ISBN

978-3-948023-07-2

Keywords in English

ab initio calculations; Fe-Al-based superalloys; alloying; Ti; Co

Změněno: 9/2/2022 12:05, Mgr. Marie Šípková, DiS.

Abstract

V originále

Fe-Al-based superalloys represent a promising class of materials with large potential for high-temperature applications. Their mechanical properties can be modified and tuned by adding different intermetallic compounds. To achieve an understanding of the impact of such alloying additions we have performed a systematic theoretical study of intermetallics which form when adding Ti or Co, with a particular focus on Fe2TiAl and Fe2CoAl. Our first principles quantum mechanical calculations were performed using the Vienna Ab initio Simulation Package (VASP).

Links

GA17-22139S, research and development project

Name: Teorií vedený vývoj nových superslitin na bázi Fe-Al (Acronym: Vývoj superslitin na bázi Fe-Al)

Investor: Czech Science Foundation

LQ1601, research and development project

Name: CEITEC 2020 (Acronym: CEITEC2020)

Investor: Ministry of Education, Youth and Sports of the CR

Citovat

FRIÁK, Martin, Yvonna JIRÁSKOVÁ, David HOLEC, Nikola KOUTNÁ, Ivana MIHÁLIKOVÁ, Anton SLÁVIK, Naděžda PIZÚROVÁ, Ferdinand DOBEŠ, Petr DYMÁČEK, Petr ŠESTÁK, Jan FIKAR, Sabina KOVAŘÍKOVÁ OWEIS, Monika VŠIANSKÁ, Jana PAVLŮ, Vilma BURŠÍKOVÁ, Jörg NEUGEBAUER and Mojmír ŠOB. Quantum-mechanical study of Fe-Al-based intermetallic compounds. In Intermetallics 2019. 2019. ISBN 978-3-948023-07-2.

@proceedings{1647076,
   author = {Friák, Martin and Jirásková, Yvonna and Holec, David and Koutná, Nikola and Miháliková, Ivana and Slávik, Anton and Pizúrová, Naděžda and Dobeš, Ferdinand and Dymáček, Petr and Šesták, Petr and Fikar, Jan and Kovaříková Oweis, Sabina and Všianská, Monika and Pavlů, Jana and Buršíková, Vilma and Neugebauer, Jörg and Šob, Mojmír},
   booktitle = {Intermetallics 2019},
   keywords = {ab initio calculations; Fe-Al-based superalloys; alloying; Ti; Co},
   language = {eng},
   isbn = {978-3-948023-07-2},
   title = {Quantum-mechanical study of Fe-Al-based intermetallic compounds},
   year = {2019}
}

TY  - CONF
ID  - 1647076
AU  - Friák, Martin - Jirásková, Yvonna - Holec, David - Koutná, Nikola - Miháliková, Ivana - Slávik, Anton - Pizúrová, Naděžda - Dobeš, Ferdinand - Dymáček, Petr - Šesták, Petr - Fikar, Jan - Kovaříková Oweis, Sabina - Všianská, Monika - Pavlů, Jana - Buršíková, Vilma - Neugebauer, Jörg - Šob, Mojmír
PY  - 2019
TI  - Quantum-mechanical study of Fe-Al-based intermetallic compounds
SN  - 9783948023072
KW  - ab initio calculations
KW  - Fe-Al-based superalloys
KW  - alloying
KW  - Ti
KW  - Co
N2  - Fe-Al-based superalloys represent a promising class of materials with large potential for high-temperature applications. Their mechanical properties can be modified and tuned by adding different intermetallic compounds. To achieve an understanding of the impact of such alloying additions we have performed a systematic theoretical study of intermetallics which form when adding Ti or Co, with a particular focus on Fe2TiAl and Fe2CoAl. Our first principles quantum mechanical calculations were performed using the Vienna Ab initio Simulation Package (VASP).
ER  -

FRIÁK, Martin, Yvonna JIRÁSKOVÁ, David HOLEC, Nikola KOUTNÁ, Ivana MIHÁLIKOVÁ, Anton SLÁVIK, Naděžda PIZÚROVÁ, Ferdinand DOBEŠ, Petr DYMÁČEK, Petr ŠESTÁK, Jan FIKAR, Sabina KOVAŘÍKOVÁ OWEIS, Monika VŠIANSKÁ, Jana PAVLŮ, Vilma BURŠÍKOVÁ, Jörg NEUGEBAUER and Mojmír ŠOB. Quantum-mechanical study of Fe-Al-based intermetallic compounds. In \textit{Intermetallics 2019}. 2019. ISBN~978-3-948023-07-2.

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