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 and Mojmír ŠOB

Basic information

Original name

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

Authors

VŠIANSKÁ, Monika (203 Czech Republic, belonging to the institution); Jana PAVLŮ (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution)

Edition

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

Other information

Language

English

Type of outcome

Article in a journal

Field of Study

10403 Physical chemistry

Country of publisher

Netherlands

Confidentiality degree

is not subject to a state or trade secret

References:

URL

Impact factor

Impact factor: 5.700

RIV identification code

RIV/00216224:14310/23:00132488

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1016/j.surfin.2023.103428

UT WoS

001101597700001

EID Scopus

2-s2.0-85174170555

Keywords in English

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

Abstract

In the original language

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.

Links

LM2015085, research and development project

Name: CERIT Scientific Cloud (Acronym: CERIT-SC)

Investor: Ministry of Education, Youth and Sports of the CR, CERIT Scientific Cloud

LM2018140, research and development project

Name: e-Infrastruktura CZ (Acronym: e-INFRA CZ)

Investor: Ministry of Education, Youth and Sports of the CR

LQ1601, research and development project

Name: CEITEC 2020 (Acronym: CEITEC2020)

Investor: Ministry of Education, Youth and Sports of the CR

90140, large research infrastructures

Name: e-INFRA CZ

Cite

VŠIANSKÁ, Monika; Jana PAVLŮ and Mojmír ŠOB. Theoretical study of MoSi2/TiSi2 disilicide nanocomposites with vacancies and impurities. Surfaces and Interfaces. Amsterdam: Elsevier Science, 2023, vol. 42, NOV, p. 103428-103441. ISSN 2468-0230. Available from: https://dx.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 = {http://dx.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 and Mojmír ŠOB. Theoretical study of MoSi2/TiSi2 disilicide nanocomposites with vacancies and impurities. \textit{Surfaces and Interfaces}. Amsterdam: Elsevier Science, 2023, vol.~42, NOV, p.~103428-103441. ISSN~2468-0230. Available from: https://dx.doi.org/10.1016/j.surfin.2023.103428.

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