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

J 2018

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

FRIÁK, Martin; D. HOLEC a Mojmír ŠOB

Základní údaje

Originální název

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

Autoři

FRIÁK, Martin; D. HOLEC a Mojmír ŠOB

Vydání

Nanomaterials, Basel, MDPI, 2018, 2079-4991

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Švýcarsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 4.034

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/18:00101789

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

MoSi2; WSi2; TaSi2; NbSi2; elasticity; ab initio; interface energies; Fe3Al; disorder

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 23. 4. 2024 14:35, Mgr. Michal Petr

Anotace

V originále

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.

Návaznosti

GA17-22139S, projekt VaV

Název: Teorií vedený vývoj nových superslitin na bázi Fe-Al (Akronym: Vývoj superslitin na bázi Fe-Al)

Investor: Grantová agentura ČR, Teorií vedený vývoj nových superslitin na bázi Fe-Al

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

FRIÁK, Martin; D. HOLEC a Mojmír ŠOB. Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies. Nanomaterials. Basel: MDPI, 2018, roč. 8, č. 12, s. 1057-1073. ISSN 2079-4991. Dostupné z: https://doi.org/10.3390/nano8121057.

@article{1507017,
   author = {Friák, Martin and Holec, D. and Šob, Mojmír},
   article_location = {Basel},
   article_number = {12},
   doi = {https://doi.org/10.3390/nano8121057},
   keywords = {MoSi2; WSi2; TaSi2; NbSi2; elasticity; ab initio; interface energies; Fe3Al; disorder},
   language = {eng},
   issn = {2079-4991},
   journal = {Nanomaterials},
   title = {Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies},
   url = {http://dx.doi.org/10.3390/nano8121057},
   volume = {8},
   year = {2018}
}

TY  - JOUR
ID  - 1507017
AU  - Friák, Martin - Holec, D. - Šob, Mojmír
PY  - 2018
TI  - Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies
JF  - Nanomaterials
VL  - 8
IS  - 12
SP  - 1057
EP  - 1057
PB  - MDPI
SN  - 20794991
KW  - MoSi2
KW  - WSi2
KW  - TaSi2
KW  - NbSi2
KW  - elasticity
KW  - ab initio
KW  - interface energies
KW  - Fe3Al
KW  - disorder
UR  - http://dx.doi.org/10.3390/nano8121057
N2  - 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.
ER  -

FRIÁK, Martin; D. HOLEC a Mojmír ŠOB. Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies. \textit{Nanomaterials}. Basel: MDPI, 2018, roč.~8, č.~12, s.~1057-1073. ISSN~2079-4991. Dostupné z: https://doi.org/10.3390/nano8121057.

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