Defect-induced properties of MoSi2/Nb(Ta)Si2 disilicide
nanocomposites

J 2024

Defect-induced properties of MoSi2/Nb(Ta)Si2 disilicide nanocomposites

VŠIANSKÁ, Monika, Jana PAVLŮ a Mojmír ŠOB

Základní údaje

Originální název

Defect-induced properties of MoSi2/Nb(Ta)Si2 disilicide nanocomposites

Autoři

VŠIANSKÁ, Monika (203 Česká republika, domácí), Jana PAVLŮ (203 Česká republika, domácí) a Mojmír ŠOB (203 Česká republika, garant, domácí)

Vydání

Materials Today Communications, AMSTERDAM, Elsevier Science, 2024, 2352-4928

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Nizozemské království

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.800 v roce 2022

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1016/j.mtcomm.2024.108584

UT WoS

001215649600001

Klíčová slova anglicky

Disilicides; C11(b) MoSi2; C40 NbSi2; C40 TaSi2; Nanocomposites; Interfaces; Vacancies; Si and Al impurities; Segregation energies

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 23. 9. 2024 13:06, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

Research on disilicide nanocomposites, as modern materials with promising technological applications, is very desirable these days. Our ab initio analysis concentrates on the C11(b) (tetragonal) MoSi2/C40 (hexagonal) NbSi2 or TaSi2 nanocomposites containing 12 types of interfaces formed by (110) planes in the C11(b) and (0001) planes in the C40 disilicide. The most stable nanocomposites are MoSi2(AC)/Nb(Ta)Si-2(BAC), MoSi2(AB)/Nb(Ta)Si-2(CAB) and MoSi2(AB)/Nb(Ta)Si-2(ABC). The interfaces reveal positive formation energies, e.g. gamma(BA)(IF) = 0.63670 J.m(-2) and gamma(CA)(IF) = 0.63727 J.m(-2) in the Nb system and gamma(BA)(IF) = 0.57837 J.m(-2) and gamma(CA)(IF) = 0.57802 J.m(-2) in the Ta system. In the most stable C(11)b-MoSi2(AC)/C40-Nb(Ta)Si-2(BAC) nanocomposite, the effect of the impurities (Al, Si), vacancies or their aggregates on the stability and structure is investigated. It turns out that (i) vacancies preferentially form at the Si positions in the third (first) layer of MoSi2 in the Nb (Ta) systems, utilising an energy of 2.259 eV.Va(-1) (1.971 eV. Va(-1)); (ii) Al impurities prefer Si positions, and it is easier to introduce them into the Ta system than into the Nb one; however, this does not apply if Al is in the Mo position; (iii) Si impurities prefer Ta positions to Nb ones, and the bulk to interfacial ones; (iv) the Si-Si divacancy is the least destabilising among divacancies; and (v) Al impurities in both systems prevent the formation of Si vacancies, and the Si impurities simplify the formation of vacancies in the Nb system. As there is very little experimental information on the structure and properties of these interfaces, most of the present results are theoretical predictions which may motivate future experimental work.

Návaznosti

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

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

90254, velká výzkumná infrastruktura

Název: e-INFRA CZ II

Citovat

VŠIANSKÁ, Monika, Jana PAVLŮ a Mojmír ŠOB. Defect-induced properties of MoSi2/Nb(Ta)Si2 disilicide nanocomposites. Materials Today Communications. AMSTERDAM: Elsevier Science, 2024, roč. 39, JUN, s. 108584-108596. ISSN 2352-4928. Dostupné z: https://dx.doi.org/10.1016/j.mtcomm.2024.108584.

@article{2436028,
   author = {Všianská, Monika and Pavlů, Jana and Šob, Mojmír},
   article_location = {AMSTERDAM},
   article_number = {JUN},
   doi = {http://dx.doi.org/10.1016/j.mtcomm.2024.108584},
   keywords = {Disilicides; C11(b) MoSi2; C40 NbSi2; C40 TaSi2; Nanocomposites; Interfaces; Vacancies; Si and Al impurities; Segregation energies},
   language = {eng},
   issn = {2352-4928},
   journal = {Materials Today Communications},
   title = {Defect-induced properties of MoSi2/Nb(Ta)Si2 disilicide nanocomposites},
   url = {https://www.sciencedirect.com/science/article/pii/S2352492824005646?via%3Dihub},
   volume = {39},
   year = {2024}
}

TY  - JOUR
ID  - 2436028
AU  - Všianská, Monika - Pavlů, Jana - Šob, Mojmír
PY  - 2024
TI  - Defect-induced properties of MoSi2/Nb(Ta)Si2 disilicide nanocomposites
JF  - Materials Today Communications
VL  - 39
IS  - JUN
SP  - 108584
EP  - 108584
PB  - Elsevier Science
SN  - 23524928
KW  - Disilicides
KW  - C11(b) MoSi2
KW  - C40 NbSi2
KW  - C40 TaSi2
KW  - Nanocomposites
KW  - Interfaces
KW  - Vacancies
KW  - Si and Al impurities
KW  - Segregation energies
UR  - https://www.sciencedirect.com/science/article/pii/S2352492824005646?via%3Dihub
N2  - Research on disilicide nanocomposites, as modern materials with promising technological applications, is very desirable these days. Our ab initio analysis concentrates on the C11(b) (tetragonal) MoSi2/C40 (hexagonal) NbSi2 or TaSi2 nanocomposites containing 12 types of interfaces formed by (110) planes in the C11(b) and (0001) planes in the C40 disilicide. The most stable nanocomposites are MoSi2(AC)/Nb(Ta)Si-2(BAC), MoSi2(AB)/Nb(Ta)Si-2(CAB) and MoSi2(AB)/Nb(Ta)Si-2(ABC). The interfaces reveal positive formation energies, e.g. gamma(BA)(IF) = 0.63670 J.m(-2) and gamma(CA)(IF) = 0.63727 J.m(-2) in the Nb system and gamma(BA)(IF) = 0.57837 J.m(-2) and gamma(CA)(IF) = 0.57802 J.m(-2) in the Ta system. In the most stable C(11)b-MoSi2(AC)/C40-Nb(Ta)Si-2(BAC) nanocomposite, the effect of the impurities (Al, Si), vacancies or their aggregates on the stability and structure is investigated. It turns out that (i) vacancies preferentially form at the Si positions in the third (first) layer of MoSi2 in the Nb (Ta) systems, utilising an energy of 2.259 eV.Va(-1) (1.971 eV. Va(-1)); (ii) Al impurities prefer Si positions, and it is easier to introduce them into the Ta system than into the Nb one; however, this does not apply if Al is in the Mo position; (iii) Si impurities prefer Ta positions to Nb ones, and the bulk to interfacial ones; (iv) the Si-Si divacancy is the least destabilising among divacancies; and (v) Al impurities in both systems prevent the formation of Si vacancies, and the Si impurities simplify the formation of vacancies in the Nb system. As there is very little experimental information on the structure and properties of these interfaces, most of the present results are theoretical predictions which may motivate future experimental work.
ER  -

VŠIANSKÁ, Monika, Jana PAVLŮ a Mojmír ŠOB. Defect-induced properties of MoSi2/Nb(Ta)Si2 disilicide nanocomposites. \textit{Materials Today Communications}. AMSTERDAM: Elsevier Science, 2024, roč.~39, JUN, s.~108584-108596. ISSN~2352-4928. Dostupné z: https://dx.doi.org/10.1016/j.mtcomm.2024.108584.

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