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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F18%3A00101789" target="_blank" >RIV/00216224:14310/18:00101789 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.3390/nano8121057" target="_blank" >http://dx.doi.org/10.3390/nano8121057</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/nano8121057" target="_blank" >10.3390/nano8121057</a>

Result language

angličtina

Original language name

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

Original language description

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 MoSi2/WSi2 with constituents crystallizing in the tetragonal C11(b) structure and TaSi2/NbSi2 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 Fe3Al intermetallic compound and a disordered Fe-Al phase with 18.75 at.% Al, the alpha-phase. Both phases were structurally and elastically quite similar but the disordered alpha-phase lacked a long-range periodicity. To determine the interface energy in these nanocomposites, we simulated seven different distributions of atoms in the alpha-phase interfacing the Fe3Al 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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Nanomaterials

ISSN

2079-4991

e-ISSN

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Volume of the periodical

8

Issue of the periodical within the volume

12

Country of publishing house

CH - SWITZERLAND

Number of pages

17

Pages from-to

1057

UT code for WoS article

000455323100095

EID of the result in the Scopus database

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