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.

Basic information

Original name

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

Authors

MIHÁLIKOVÁ, Ivana (703 Slovakia, belonging to the institution), Anton SLÁVIK (703 Slovakia, belonging to the institution), Martin FRIÁK (203 Czech Republic, belonging to the institution), Monika VŠIANSKÁ (203 Czech Republic, belonging to the institution), Nikola KOUTNÁ (203 Czech Republic, belonging to the institution), D. HOLEC (40 Austria) and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution)

Edition

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

Publisher

TANGER LTD

Other information

Language

English

Type of outcome

Stať ve sborníku

Field of Study

10403 Physical chemistry

Country of publisher

Czech Republic

Confidentiality degree

není předmětem státního či obchodního tajemství

Publication form

printed version "print"

RIV identification code

RIV/00216224:14310/18:00101802

Organization unit

Faculty of Science

ISBN

978-80-87294-81-9

UT WoS

000452823300010

Keywords in English

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

Abstract

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.

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

LM2015085, research and development project

Name: CERIT Scientific Cloud (Acronym: CERIT-SC)

Investor: Ministry of Education, Youth and Sports of the CR, CERIT Scientific Cloud

LQ1601, research and development project

Name: CEITEC 2020 (Acronym: CEITEC2020)

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

Citovat

MIHÁLIKOVÁ, Ivana, Anton SLÁVIK, Martin FRIÁK, Monika VŠIANSKÁ, Nikola KOUTNÁ, D. HOLEC and 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, p. 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 and 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, p.~69-74. ISBN~978-80-87294-81-9.

Detailed Information on Publication Record