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Original title:
First-principles study of interface energies in Fe-Al-based superalloy nanocomposites
Authors: Miháliková, Ivana ; Slávik, Anton ; Friák, Martin ; Všianská, Monika ; Koutná, N. ; Holec, David ; Šob, Mojmír
Document type: Papers
Conference/Event: NANOCON 2017. International Conference on Nanomaterials - Research and Application /9./, Brno (CZ), 20171018
Year: 2018
Language: eng
Abstract: 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.
Keywords: Ab initio calculations; Fe-Al based superalloys; Interface energies; Nanocomposites
Project no.: LM2015069 (CEP), GA16-24711S (CEP)
Funding provider: GA MŠk, GA ČR
Host item entry: NANOCON 2017: Conference Proceedings, ISBN 978-80-87294-81-9
Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0289457
Permalink: http://www.nusl.cz/ntk/nusl-391444
The record appears in these collections:
Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers
Authors: Miháliková, Ivana ; Slávik, Anton ; Friák, Martin ; Všianská, Monika ; Koutná, N. ; Holec, David ; Šob, Mojmír
Document type: Papers
Conference/Event: NANOCON 2017. International Conference on Nanomaterials - Research and Application /9./, Brno (CZ), 20171018
Year: 2018
Language: eng
Abstract: 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.
Keywords: Ab initio calculations; Fe-Al based superalloys; Interface energies; Nanocomposites
Project no.: LM2015069 (CEP), GA16-24711S (CEP)
Funding provider: GA MŠk, GA ČR
Host item entry: NANOCON 2017: Conference Proceedings, ISBN 978-80-87294-81-9
Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0289457
Permalink: http://www.nusl.cz/ntk/nusl-391444
The record appears in these collections:
Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers
Record created 2019-02-13, last modified 2022-09-29