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  Elasticity of phases in Fe–Al–Ti superalloys: Impact of atomic order and anti-phase boundaries

Friák, M., Buršíková, V., Pizúrová, N., Pavlů, J., Jirásková, Y., Homola, V., et al. (2019). Elasticity of phases in Fe–Al–Ti superalloys: Impact of atomic order and anti-phase boundaries. Crystals, 9(6): 299. doi:10.3390/cryst9060299.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-8598-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-9B08-3
Genre: Journal Article

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 Creators:
Friák, Martin1, Author              
Buršíková, Vilma2, Author              
Pizúrová, Naděžda3, Author              
Pavlů, Jana1, 2, 4, Author              
Jirásková, Yvonna3, Author              
Homola, Vojtěch2, Author              
Miháliková, Ivana1, 2, Author              
Slávik, Anton1, 2, Author              
Holec, David5, Author              
Všianská, Monika6, 7, 8, Author              
Koutná, Nikola9, 10, Author              
Fikar, Jan1, Author              
Janičkovič, Dušan11, Author              
Šob, Mojmír6, 7, 8, Author              
Neugebauer, Jörg12, Author              
Affiliations:
1Institute of Physics of Materials, Academy of Sciences of the Czech Republic, V.v.i. Brno, Czech Republic, ou_persistent22              
2Faculty of Science, Masaryk University, Brno, Czech Republic, ou_persistent22              
3Institute of Physics of Materials, Academy of Sciences of the Czech Republic, v.v.i., Brno, Czech Republic, ou_persistent22              
4Central European Institute of Technology (CEITEC MU), Masaryk University, Brno, Czech Republic, ou_persistent22              
5Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Leoben, Austria, ou_persistent22              
6Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-616 62 Brno, Czech Republic, ou_persistent22              
7Central European Institute of Technology, CEITEC MU, Masaryk University, Kamenice 5, CZ-625 00 Brno, Czech Republic, ou_persistent22              
8Department of Chemistry, Faculty of Science, Masaryk University, Kotlářská 2, CZ-611 37 Brno, Czech Republic, ou_persistent22              
9Department of Condensed Matter Physics, Faculty of Science, Masaryk University, Kotlářská 2, Brno, CZ-611 37, Czech Republic, ou_persistent22              
10Institute of Materials Science and Technology, TU Wien, Getreidemarkt 9, Vienna, A-1060, Austria, ou_persistent22              
11Institute of Physics, Slovak Academy of Sciences, Dúbravská cesta 9, SK-845 11 Bratislava, Slovakia, ou_persistent22              
12Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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 Abstract: We combine theoretical and experimental tools to study elastic properties of Fe-Al-Ti superalloys. Focusing on samples with chemical composition Fe71Al22Ti7, we use transmission electron microscopy (TEM) to detect their two-phase superalloy nano-structure (consisting of cuboids embedded into a matrix). The chemical composition of both phases, Fe66.2Al23.3Ti10.5 for cuboids and Fe81Al19 (with about 1 or less of Ti) for the matrix, was determined from an Energy-Dispersive X-ray Spectroscopy (EDS) analysis. The phase of cuboids is found to be a rather strongly off-stoichiometric (Fe-rich and Ti-poor) variant of Heusler Fe2TiAl intermetallic compound with the L21 structure. The phase of the matrix is a solid solution of Al atoms in a ferromagnetic body-centered cubic (bcc) Fe. Quantum-mechanical calculations were employed to obtain an insight into elastic properties of the two phases. Three distributions of chemical species were simulated for the phase of cuboids (A2, B2 and L21) in order to determine a sublattice preference of the excess Fe atoms. The lowest formation energy was obtained when the excess Fe atoms form a solid solution with the Ti atoms at the Ti-sublattice within the Heusler L21 phase (L21 variant). Similarly, three configurations of Al atoms in the phase of the matrix with different level of order (A2, B2 and D03) were simulated. The computed formation energy is the lowest when all the 1st and 2nd nearest-neighbor Al-Al pairs are eliminated (the D03 variant). Next, the elastic tensors of all phases were calculated. The maximum Young’s modulus is found to increase with increasing chemical order. Further we simulated an anti-phase boundary (APB) in the L21 phase of cuboids and observed an elastic softening (as another effect of the APB, we also predict a significant increase of the total magnetic moment by 140 when compared with the APB-free material). Finally, to validate these predicted trends, a nano-scale dynamical mechanical analysis (nanoDMA) was used to probe elasticity of phases. Consistent with the prediction, the cuboids were found stiffer. © 2019 by the authors. Licensee MDPI, Basel, Switzerland.

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Language(s): eng - English
 Dates: 2019-06-08
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.3390/cryst9060299
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Project name : The authors acknowledge the Czech Science Foundation for the financial support received under the Project No. 17-22139S (M.F., V.B., N.P., J.P., V.H., Y.J., A.S, I.M. and J.F.). Additional resources were provided by the Ministry of Education, Youth and Sports of the Czech Republic under the Project CEITEC 2020, LQ1601 (M.S, M.V.). D.J. acknowledges financial support from the Slovak Research and Development Agency-Projects Nos. VEGA 2/0082/17 and APVV-15-0049.
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Title: Crystals
Source Genre: Journal
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Publ. Info: Basel, Switzerland : MDPI AG
Pages: 16 Volume / Issue: 9 (6) Sequence Number: 299 Start / End Page: - Identifier: ISSN: 2073-4352
CoNE: https://pure.mpg.de/cone/journals/resource/2073-4352