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

Kód výsledku v 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>

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 withnLow and Ultra-Low Interface Energies

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

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

—

Kód UT WoS článku

000455323100095

EID výsledku v databázi Scopus

—