FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN FE-AL-BASED SUPERALLOY NANOCOMPOSITES

1,2 MIHÁLIKOVÁ Ivana
Co-authors:
1,2 SLÁVIK Anton 1,2 FRIÁK Martin 1,3,4 VŠIANSKÁ Monika 1,2,5 KOUTNÁ Nikola 6 HOLEC David 1,3,4 ŠOB Mojmír
Institutions:
1 Institute of Physics of Materials, Academy of Sciences of the Czech Republic, v.v.i., Brno, Czech Republic
2 Department of Condensed Matter Physics, Faculty of Science, Masaryk University, Brno, Czech Republic
3 Central European Institute of Technology, CEITEC MU, Masaryk University, Brno, Czech Republic
4 Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic
5 Institute of Materials Science and Technology, TU Wien, Vienna, Austria
6 Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Leoben, Austria
Conference:
9th International Conference on Nanomaterials - Research & Application, Hotel Voronez I, Brno, Czech Republic, EU, October 18th - 20th 2017
Proceedings:
Proceedings 9th International Conference on Nanomaterials - Research & Application
Pages:
69-74
ISBN:
978-80-87294-81-9
ISSN:
2694-930X
Published:
8th March 2018
Proceedings of the conference were published in Web of Science and Scopus.
Metrics:
21 views / 12 downloads
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: nanocomposites, Fe-Al based superalloys, ab initio calculations, interface energies
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