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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Nanomaterials

ISSN

2079-4991

e-ISSN

—

Svazek periodika

8

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

17

Strana od-do

1057

Kód UT WoS článku

000455323100095

EID výsledku v databázi Scopus

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