Theoretical study of MoSi2/TiSi2 disilicide nanocomposites with
vacancies and impurities

J 2023

Theoretical study of MoSi2/TiSi2 disilicide nanocomposites with vacancies and impurities

VŠIANSKÁ, Monika; Jana PAVLŮ a Mojmír ŠOB

Základní údaje

Originální název

Theoretical study of MoSi2/TiSi2 disilicide nanocomposites with vacancies and impurities

Autoři

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

Vydání

Surfaces and Interfaces, Amsterdam, Elsevier Science, 2023, 2468-0230

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: 5.700

Kód RIV

RIV/00216224:14310/23:00132488

Organizační jednotka

Přírodovědecká fakulta

DOI

https://doi.org/10.1016/j.surfin.2023.103428

UT WoS

001101597700001

EID Scopus

2-s2.0-85174170555

Klíčová slova anglicky

Disilicides; Nanocomposites; Phase boundaries; Vacancies; Si and Al impurities; Computer simulations

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 22. 1. 2024 11:09, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

Research on disilicide nanocomposites, as modern materials with promising technological applications, is very desirable in these days. Our ab initio analysis concentrates on the C11(b) (tetragonal) MoSi2/C54 (orthorhombic) TiSi2 nanocomposites containing 14 types of interfaces formed by planes with similar arrangements (i.e. (110) planes in the C11(b) and (100) planes in the C54 disilicide). The most stable nanocomposites are MoSi2(AC)/TiSi2(DACB) with interfaces CD and BA and MoSi2(AD)/TiSi2(CADB) with interfaces DC and BA, both with the formation energy (related to standard element reference states) equal to -0.615 eV.atom(-1) and with the lowest interface energies. In the most stable and one higher-energy interface, the effect of the impurities (Al, Si) and vacancies on the stability and structure arrangement was investigated. It turned out that: (i) Al (Si) impurities occupy Si (Ti) positions in MoSi2 (TiSi2) in the 2nd and 3rd (and 4th) layer from the interface; (ii) the interfacial Si vacancy is the most stable having the formation energy of 2.568 eV.Va(-1); (iii) the least destabilising divacancy is of the Si-Si type, and (iv) Si and Al impurities simplify the formation of vacancies. 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

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LM2018140, projekt VaV

Název: e-Infrastruktura CZ (Akronym: e-INFRA CZ)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, e-Infrastruktura CZ

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

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

90140, velká výzkumná infrastruktura

Název: e-INFRA CZ

Citovat

VŠIANSKÁ, Monika; Jana PAVLŮ a Mojmír ŠOB. Theoretical study of MoSi2/TiSi2 disilicide nanocomposites with vacancies and impurities. Surfaces and Interfaces. Amsterdam: Elsevier Science, 2023, roč. 42, NOV, s. 103428-103441. ISSN 2468-0230. Dostupné z: https://doi.org/10.1016/j.surfin.2023.103428.

@article{2348683,
   author = {Všianská, Monika and Pavlů, Jana and Šob, Mojmír},
   article_location = {Amsterdam},
   article_number = {NOV},
   doi = {https://doi.org/10.1016/j.surfin.2023.103428},
   keywords = {Disilicides; Nanocomposites; Phase boundaries; Vacancies; Si and Al impurities; Computer simulations},
   language = {eng},
   issn = {2468-0230},
   journal = {Surfaces and Interfaces},
   title = {Theoretical study of MoSi2/TiSi2 disilicide nanocomposites with vacancies and impurities},
   url = {https://www.sciencedirect.com/science/article/pii/S2468023023007988?via%3Dihub#ack0001},
   volume = {42},
   year = {2023}
}

TY  - JOUR
ID  - 2348683
AU  - Všianská, Monika - Pavlů, Jana - Šob, Mojmír
PY  - 2023
TI  - Theoretical study of MoSi2/TiSi2 disilicide nanocomposites with vacancies and impurities
JF  - Surfaces and Interfaces
VL  - 42
IS  - NOV
SP  - 103428
EP  - 103428
PB  - Elsevier Science
SN  - 24680230
KW  - Disilicides
KW  - Nanocomposites
KW  - Phase boundaries
KW  - Vacancies
KW  - Si and Al impurities
KW  - Computer simulations
UR  - https://www.sciencedirect.com/science/article/pii/S2468023023007988?via%3Dihub#ack0001
N2  - Research on disilicide nanocomposites, as modern materials with promising technological applications, is very desirable in these days. Our ab initio analysis concentrates on the C11(b) (tetragonal) MoSi2/C54 (orthorhombic) TiSi2 nanocomposites containing 14 types of interfaces formed by planes with similar arrangements (i.e. (110) planes in the C11(b) and (100) planes in the C54 disilicide). The most stable nanocomposites are MoSi2(AC)/TiSi2(DACB) with interfaces CD and BA and MoSi2(AD)/TiSi2(CADB) with interfaces DC and BA, both with the formation energy (related to standard element reference states) equal to -0.615 eV.atom(-1) and with the lowest interface energies. In the most stable and one higher-energy interface, the effect of the impurities (Al, Si) and vacancies on the stability and structure arrangement was investigated. It turned out that: (i) Al (Si) impurities occupy Si (Ti) positions in MoSi2 (TiSi2) in the 2nd and 3rd (and 4th) layer from the interface; (ii) the interfacial Si vacancy is the most stable having the formation energy of 2.568 eV.Va(-1); (iii) the least destabilising divacancy is of the Si-Si type, and (iv) Si and Al impurities simplify the formation of vacancies. 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. Theoretical study of MoSi2/TiSi2 disilicide nanocomposites with vacancies and impurities. \textit{Surfaces and Interfaces}. Amsterdam: Elsevier Science, 2023, roč.~42, NOV, s.~103428-103441. ISSN~2468-0230. Dostupné z: https://doi.org/10.1016/j.surfin.2023.103428.

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