Název: First-principles study of interface energies in Fe-Al-based superalloy nanocomposites
Autoři: Miháliková, Ivana ; Slávik, Anton ; Friák, Martin ; Všianská, Monika ; Koutná, N. ; Holec, David ; Šob, Mojmír
Typ dokumentu: Příspěvky z konference
Konference/Akce: NANOCON 2017. International Conference on Nanomaterials - Research and Application /9./, Brno (CZ), 20171018
Rok: 2018
Jazyk: eng
Abstrakt: 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.
Klíčová slova: Ab initio calculations; Fe-Al based superalloys; Interface energies; Nanocomposites
Číslo projektu: LM2015069 (CEP), GA16-24711S (CEP)
Poskytovatel projektu: GA MŠk, GA ČR
Zdrojový dokument: NANOCON 2017: Conference Proceedings, ISBN 978-80-87294-81-9

Instituce: Ústav fyziky materiálů AV ČR (web)
Informace o dostupnosti dokumentu: Dokument je dostupný v příslušném ústavu Akademie věd ČR.
Původní záznam: http://hdl.handle.net/11104/0289457

Trvalý odkaz NUŠL: http://www.nusl.cz/ntk/nusl-391444


Záznam je zařazen do těchto sbírek:
Věda a výzkum > AV ČR > Ústav fyziky materiálů
Konferenční materiály > Příspěvky z konference