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Open AccessArticle

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

1
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-616 62 Brno, Czech Republic
2
Central European Institute of Technology, CEITEC BUT, Brno University of Technology, Purkyňova 123, CZ-612 00 Brno, Czech Republic
3
Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, Austria
4
Central European Institute of Technology, CEITEC MU, Masaryk University, Kamenice 5, CZ-625 00 Brno, Czech Republic
5
Department of Chemistry, Faculty of Science, Masaryk University, Kotlářská 2, CZ-611 37 Brno, Czech Republic
*
Author to whom correspondence should be addressed.
Nanomaterials 2018, 8(11), 873; https://doi.org/10.3390/nano8110873
Received: 9 September 2018 / Accepted: 18 October 2018 / Published: 24 October 2018
(This article belongs to the Special Issue Metallic Nanostructures)
We present an ab initio and atomistic study of the stress-strain response and elastic stability of the ordered Fe 3 Al compound with the D0 3 structure and a disordered Fe-Al solid solution with 18.75 at.% Al as well as of a nanocomposite consisting of an equal molar amount of both phases under uniaxial loading along the [001] direction. The tensile tests were performed under complex conditions including the effect of the lateral stress on the tensile strength and temperature effect. By comparing the behavior of individual phases with that of the nanocomposite we find that the disordered Fe-Al phase represents the weakest point of the studied nanocomposite in terms of tensile loading. The cleavage plane of the whole nanocomposite is identical to that identified when loading is applied solely to the disordered Fe-Al phase. It also turns out that the mechanical stability is strongly affected by softening of elastic constants C and/or C 66 and by corresponding elastic instabilities. Interestingly, we found that uniaxial straining of the ordered Fe 3 Al with the D0 3 structure leads almost to hydrostatic loading. Furthermore, increasing lateral stress linearly increases the tensile strength. This was also confirmed by molecular dynamics simulations employing Embedded Atom Method (EAM) potential. The molecular dynamics simulations also revealed that the thermal vibrations significantly decrease the tensile strength. View Full-Text
Keywords: Fe-Al; superalloys; order; tensile strength; elasticity; ab initio; stability; nanocomposite Fe-Al; superalloys; order; tensile strength; elasticity; ab initio; stability; nanocomposite
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MDPI and ACS Style

Šesták, P.; Friák, M.; Holec, D.; Všianská, M.; Šob, M. Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study. Nanomaterials 2018, 8, 873. https://doi.org/10.3390/nano8110873

AMA Style

Šesták P, Friák M, Holec D, Všianská M, Šob M. Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study. Nanomaterials. 2018; 8(11):873. https://doi.org/10.3390/nano8110873

Chicago/Turabian Style

Šesták, Petr; Friák, Martin; Holec, David; Všianská, Monika; Šob, Mojmír. 2018. "Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study" Nanomaterials 8, no. 11: 873. https://doi.org/10.3390/nano8110873

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