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

Result code in 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>
Alternative codes found
RIV/68081723:_____/18:00493549
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES
Original language description
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.
Czech name
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Czech description
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
9th International Conference on Nanomaterials - Research and Application (NANOCON)
ISBN
9788087294819
ISSN
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e-ISSN
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Number of pages
6
Pages from-to
69-74
Publisher name
TANGER LTD
Place of publication
Ostrava
Event location
Brno
Event date
Jan 1, 2017
Type of event by nationality
EUR - Evropská akce
UT code for WoS article
000452823300010

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