FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED
SUPERALLOY NANOCOMPOSITES

D 2018

FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES

MIHÁLIKOVÁ, Ivana, Anton SLÁVIK, Martin FRIÁK, Monika VŠIANSKÁ, Nikola KOUTNÁ et. al.

Základní údaje

Originální název

FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES

Autoři

MIHÁLIKOVÁ, Ivana (703 Slovensko, domácí), Anton SLÁVIK (703 Slovensko, domácí), Martin FRIÁK (203 Česká republika, domácí), Monika VŠIANSKÁ (203 Česká republika, domácí), Nikola KOUTNÁ (203 Česká republika, domácí), D. HOLEC (40 Rakousko) a Mojmír ŠOB (203 Česká republika, garant, domácí)

Vydání

Ostrava, 9th International Conference on Nanomaterials - Research and Application (NANOCON), od s. 69-74, 6 s. 2018

Nakladatel

TANGER LTD

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Forma vydání

tištěná verze "print"

Kód RIV

RIV/00216224:14310/18:00101802

Organizační jednotka

Přírodovědecká fakulta

ISBN

978-80-87294-81-9

UT WoS

000452823300010

Klíčová slova anglicky

Nanocomposites; Fe-Al based superalloys; ab initio calculations; interface energies

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 21. 3. 2019 12:35, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

Fe-Al-based nanocomposites with a superalloy-type of microstructure constitute a very promising class of materials. They possess a great potential as an alternative to the currently used steel grades in high temperature applications. Intermetallics-containing nanocomposites, such as those with the Fe3Al compound being one of the phases, may open a way towards future automotive and energy-conversion technologies with lower fuel consumption and reduced environmental impact. We employ quantum-mechanical calculations to analyze relations between ordering tendencies of Al atoms in the disordered Fe-18.75at.% Al phase on one hand and thermodynamic, structural and magnetic properties of Fe-Al-based nanocomposites on the other. When comparing supercells modeling disordered Fe-Al phase with different atomic distribution of atoms we find out that the supercell without 1st and 2nd nearest neighbor Al-Al pairs has a lower energy than that mimicking a perfect disorder (a special quasi-random structure, SQS). Further, coherent interfaces with (001), (110) and (1-10) crystallographic orientations between Fe3Al compound and SQS Fe-Al phase have higher energies than those exhibiting atomic distribution without 1st and 2nd nearest neighbor Al-Al pairs.

Návaznosti

GA17-22139S, projekt VaV

Název: Teorií vedený vývoj nových superslitin na bázi Fe-Al (Akronym: Vývoj superslitin na bázi Fe-Al)

Investor: Grantová agentura ČR, Teorií vedený vývoj nových superslitin na bázi Fe-Al

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

MIHÁLIKOVÁ, Ivana, Anton SLÁVIK, Martin FRIÁK, Monika VŠIANSKÁ, Nikola KOUTNÁ, D. HOLEC a Mojmír ŠOB. FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES. In 9th International Conference on Nanomaterials - Research and Application (NANOCON). Ostrava: TANGER LTD, 2018, s. 69-74. ISBN 978-80-87294-81-9.

@inproceedings{1508818,
   author = {Miháliková, Ivana and Slávik, Anton and Friák, Martin and Všianská, Monika and Koutná, Nikola and Holec, D. and Šob, Mojmír},
   address = {Ostrava},
   booktitle = {9th International Conference on Nanomaterials - Research and Application (NANOCON)},
   keywords = {Nanocomposites; Fe-Al based superalloys; ab initio calculations; interface energies},
   howpublished = {tištěná verze "print"},
   language = {eng},
   location = {Ostrava},
   isbn = {978-80-87294-81-9},
   pages = {69-74},
   publisher = {TANGER LTD},
   title = {FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES},
   year = {2018}
}

TY  - JOUR
ID  - 1508818
AU  - Miháliková, Ivana - Slávik, Anton - Friák, Martin - Všianská, Monika - Koutná, Nikola - Holec, D. - Šob, Mojmír
PY  - 2018
TI  - FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES
PB  - TANGER LTD
CY  - Ostrava
SN  - 9788087294819
KW  - Nanocomposites
KW  - Fe-Al based superalloys
KW  - ab initio calculations
KW  - interface energies
N2  - Fe-Al-based nanocomposites with a superalloy-type of microstructure constitute a very promising class of materials. They possess a great potential as an alternative to the currently used steel grades in high temperature applications. Intermetallics-containing nanocomposites, such as those with the Fe3Al compound being one of the phases, may open a way towards future automotive and energy-conversion technologies with lower fuel consumption and reduced environmental impact. We employ quantum-mechanical calculations to analyze relations between ordering tendencies of Al atoms in the disordered Fe-18.75at.% Al phase on one hand and thermodynamic, structural and magnetic properties of Fe-Al-based nanocomposites on the other. When comparing supercells modeling disordered Fe-Al phase with different atomic distribution of atoms we find out that the supercell without 1st and 2nd nearest neighbor Al-Al pairs has a lower energy than that mimicking a perfect disorder (a special quasi-random structure, SQS). Further, coherent interfaces with (001), (110) and (1-10) crystallographic orientations between Fe3Al compound and SQS Fe-Al phase have higher energies than those exhibiting atomic distribution without 1st and 2nd nearest neighbor Al-Al pairs.
ER  -

MIHÁLIKOVÁ, Ivana, Anton SLÁVIK, Martin FRIÁK, Monika VŠIANSKÁ, Nikola KOUTNÁ, D. HOLEC a Mojmír ŠOB. FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES. In \textit{9th International Conference on Nanomaterials - Research and Application (NANOCON)}. Ostrava: TANGER LTD, 2018, s.~69-74. ISBN~978-80-87294-81-9.

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