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Open AccessArticle

Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies

by Martin Friák 1,*, David Holec 2 and Mojmír Šob 3,1,4
1
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-616 62 Brno, Czech Republic
2
Department of Materials Science, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, Austria
3
Department of Chemistry, Faculty of Science, Masaryk University, Kotlářská 2, CZ-611 37 Brno, Czech Republic
4
Central European Institute of Technology, CEITEC MU, Masaryk University, Kamenice 5, CZ-625 00 Brno, Czech Republic
*
Author to whom correspondence should be addressed.
Nanomaterials 2018, 8(12), 1057; https://doi.org/10.3390/nano8121057
Received: 27 November 2018 / Revised: 8 December 2018 / Accepted: 12 December 2018 / Published: 15 December 2018
We applied first-principles electronic structure calculations to study structural, thermodynamic and elastic properties of nanocomposites exhibiting nearly perfect match of constituting phases. In particular, two combinations of transition-metal disilicides and one pair of magnetic phases containing the Fe and Al atoms with different atomic ordering were considered. Regarding the disilicides, nanocomposites MoSi 2 /WSi 2 with constituents crystallizing in the tetragonal C11 b structure and TaSi 2 /NbSi 2 with individual phases crystallizing in the hexagonal C40 structure were simulated. Constituents within each pair of materials exhibit very similar structural and elastic properties and for their nanocomposites we obtained ultra-low (nearly zero) interface energy (within the error bar of our calculations, i.e., about 0.005 J/m 2 ). The interface energy was found to be nearly independent on the width of individual constituents within the nanocomposites and/or crystallographic orientation of the interfaces. As far as the nanocomposites containing Fe and Al were concerned, we simulated coherent superlattices formed by an ordered Fe 3 Al intermetallic compound and a disordered Fe-Al phase with 18.75 at.% Al, the α -phase. Both phases were structurally and elastically quite similar but the disordered α -phase lacked a long-range periodicity. To determine the interface energy in these nanocomposites, we simulated seven different distributions of atoms in the α -phase interfacing the Fe 3 Al intermetallic compound. The resulting interface energies ranged from ultra low to low values, i.e., from 0.005 to 0.139 J/m 2 . The impact of atomic distribution on the elastic properties was found insignificant but local magnetic moments of the iron atoms depend sensitively on the type and distribution of surrounding atoms. View Full-Text
Keywords: MoSi2; WSi2; TaSi2; NbSi2; elasticity; ab initio; interface energies; Fe3Al; disorder MoSi2; WSi2; TaSi2; NbSi2; elasticity; ab initio; interface energies; Fe3Al; disorder
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Friák, M.; Holec, D.; Šob, M. Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies. Nanomaterials 2018, 8, 1057.

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