First-principles study of interface energies in Fe-Al-based superalloy nanocomposites

0493549 - ÚFM 2019 RIV CZ eng C - Konferenční příspěvek (zahraniční konf.)
Miháliková, Ivana - Slávik, Anton - Friák, Martin - Všianská, Monika - Koutná, N. - Holec, David - Šob, Mojmír
First-principles study of interface energies in Fe-Al-based superalloy nanocomposites.
NANOCON 2017: Conference Proceedings. Ostrava: Tanger Ltd., 2018, s. 69-74. ISBN 978-80-87294-81-9.
[NANOCON 2017. International Conference on Nanomaterials - Research and Application /9./. Brno (CZ), 18.10.2017-20.10.2017]
Grant CEP: GA MŠMT LM2015069; GA ČR(CZ) GA16-24711S
Institucionální podpora: RVO:68081723
Klíčová slova: Ab initio calculations * Fe-Al based superalloys * Interface energies * Nanocomposites
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)

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.
Trvalý link: http://hdl.handle.net/11104/0289457