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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F18%3A00101802" target="_blank" >RIV/00216224:14310/18:00101802 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68081723:_____/18:00493549

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

9th International Conference on Nanomaterials - Research and Application (NANOCON)

ISBN

9788087294819

ISSN

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e-ISSN

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Počet stran výsledku

6

Strana od-do

69-74

Název nakladatele

TANGER LTD

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

1. 1. 2017

Typ akce podle státní příslušnosti

EUR - Evropská akce

Kód UT WoS článku

000452823300010