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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F18%3A00498985" target="_blank" >RIV/68081723:_____/18:00498985 - 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 withnLow and Ultra-Low Interface Energies

Original language description

We applied first-principles electronic structure calculations to study structural,nthermodynamic and elastic properties of nanocomposites exhibiting nearly perfect match ofnconstituting phases. In particular, two combinations of transition-metal disilicides and one pairnof magnetic phases containing the Fe and Al atoms with different atomic ordering were considered.nRegarding the disilicides, nanocomposites MoSi2/WSi2 with constituents crystallizing in thentetragonal C11b structure and TaSi2/NbSi2 with individual phases crystallizing in the hexagonalnC40 structure were simulated. Constituents within each pair of materials exhibit very similarnstructural and elastic properties and for their nanocomposites we obtained ultra-low (nearly zero)ninterface energy (within the error bar of our calculations, i.e., about 0.005 J/m2). The interfacenenergy was found to be nearly independent on the width of individual constituents within thennanocomposites and/or crystallographic orientation of the interfaces. As far as the nanocompositesncontaining Fe and Al were concerned, we simulated coherent superlattices formed by an orderednFe3Al intermetallic compound and a disordered Fe-Al phase with 18.75 at.% Al, the a-phase. Bothnphases were structurally and elastically quite similar but the disordered a-phase lacked a long-rangenperiodicity. To determine the interface energy in these nanocomposites, we simulated seven differentndistributions of atoms in the a-phase interfacing the Fe3Al intermetallic compound. The resultingninterface energies ranged from ultra low to low values, i.e., from 0.005 to 0.139 J/m2. The impact ofnatomic distribution on the elastic properties was found insignificant but local magnetic moments ofnthe 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

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

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

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UT code for WoS article

000455323100095

EID of the result in the Scopus database

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