Properties of MoSi2/XSi2 (X = Nb, Ta, Ti) nanocomposites from
quantum-mechanical perspective

a 2022

Properties of MoSi2/XSi2 (X = Nb, Ta, Ti) nanocomposites from quantum-mechanical perspective

VŠIANSKÁ, Monika, Iva RAMBOUSKOVÁ, Aneta BENEŠOVÁ, Jana PAVLŮ, Mojmír ŠOB et. al.

Základní údaje

Originální název

Properties of MoSi2/XSi2 (X = Nb, Ta, Ti) nanocomposites from quantum-mechanical perspective

Autoři

VŠIANSKÁ, Monika (203 Česká republika, domácí), Iva RAMBOUSKOVÁ (203 Česká republika, domácí), Aneta BENEŠOVÁ (203 Česká republika, domácí), Jana PAVLŮ (203 Česká republika, garant, domácí) a Mojmír ŠOB (203 Česká republika, domácí)

Vydání

6th Users Conference of IT4Innovations, 2022

Další údaje

Jazyk

angličtina

Typ výsledku

Konferenční abstrakt

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14310/22:00128851

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

disilicides; nanocomposites; quantum-mechanics csalculations

Změněno: 10. 3. 2023 10:24, doc. Mgr. Jana Pavlů, Ph.D.

Anotace

V originále

An ab initio analysis of MoSi2-XSi2 (X = Nb, Ta, Ti) disilicide nanocomposites was performed, where the most stable configurations of non-diffusive phase boundaries were determined as follows: MoSi2(AC)/TiSi2(DACB), MoSi2(AD)/TiSi2(CADB), MoSi2(AC)/Nb(Ta)Si2(BAC), MoSi2(AB)/ Nb(Ta)Si2(CAB) and MoSi2(AB)/Nb(Ta)Si2(ABC), where A, B, C and D denote the configurations of most densely occupied crystal planes. In the case of MoSi2(AC)/TiSi2(DACB), MoSi2(AC)/TiSi2(BDAC) and MoSi2(AC)/Nb(Ta)Si2(BAC) interfaces, the influence of defects on structure properties was studied. It was found that all structures containing the defects are stable with respect to the standard element reference states despite their destabilisation effect. This was not always true when pure disilicides were used as reference states. Furthermore, the most preferred positions of vacancies, divacancies, Al and Si impurities and vacancy-impurity couples were determined together with their formation energies. However, it was necessary to be careful during the studies of vacancies as some of them may undergo recombination with interstitial impurities, as it happened in the systems with Si impurities. The destabilisation effect of vacancies can be reduced by the presence of impurities, which leads to the conclusion that the impurities can facilitate the formation of vacancies. The diffusion (exchange of Mo-X atoms across the phase boundary) caused the stabilisation of studied structures by creating a diffusive interface in some cases. The ab initio calculations were performed using the VASP code (Vienna Ab initio Simulation Package), employing the Density Functional Theory with Projector Augmented Wave method. The exchange-correlation energy was evaluated within the Local Density Approximation with the Ceperley-Alder functional.

Návaznosti

LM2018140, projekt VaV

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

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

90140, velká výzkumná infrastruktura

Název: e-INFRA CZ

Citovat

VŠIANSKÁ, Monika, Iva RAMBOUSKOVÁ, Aneta BENEŠOVÁ, Jana PAVLŮ a Mojmír ŠOB. Properties of MoSi2/XSi2 (X = Nb, Ta, Ti) nanocomposites from quantum-mechanical perspective. In 6th Users Conference of IT4Innovations. 2022.

@proceedings{2266166,
   author = {Všianská, Monika and Rambousková, Iva and Benešová, Aneta and Pavlů, Jana and Šob, Mojmír},
   booktitle = {6th Users Conference of IT4Innovations},
   keywords = {disilicides; nanocomposites; quantum-mechanics csalculations},
   language = {eng},
   title = {Properties of MoSi2/XSi2 (X = Nb, Ta, Ti) nanocomposites from quantum-mechanical perspective},
   year = {2022}
}

TY  - CONF
ID  - 2266166
AU  - Všianská, Monika - Rambousková, Iva - Benešová, Aneta - Pavlů, Jana - Šob, Mojmír
PY  - 2022
TI  - Properties of MoSi2/XSi2 (X = Nb, Ta, Ti) nanocomposites from quantum-mechanical perspective
KW  - disilicides
KW  - nanocomposites
KW  - quantum-mechanics csalculations
N2  - An ab initio analysis of MoSi2-XSi2 (X = Nb, Ta, Ti) disilicide nanocomposites was performed, where the most stable configurations of non-diffusive phase boundaries were determined as follows: MoSi2(AC)/TiSi2(DACB), MoSi2(AD)/TiSi2(CADB), MoSi2(AC)/Nb(Ta)Si2(BAC), MoSi2(AB)/ Nb(Ta)Si2(CAB) and MoSi2(AB)/Nb(Ta)Si2(ABC), where A, B, C and D denote the configurations of most densely occupied crystal planes. In the case of MoSi2(AC)/TiSi2(DACB), MoSi2(AC)/TiSi2(BDAC) and MoSi2(AC)/Nb(Ta)Si2(BAC) interfaces, the influence of defects on structure properties was studied. It was found that all structures containing the defects are stable with respect to the standard element reference states despite their destabilisation effect. This was not always true when pure disilicides were used as reference states. Furthermore, the most preferred positions of vacancies, divacancies, Al and Si impurities and vacancy-impurity couples were determined together with their formation energies. However, it was necessary to be careful during the studies of vacancies as some of them may undergo recombination with interstitial impurities, as it happened in the systems with Si impurities. The destabilisation effect of vacancies can be reduced by the presence of impurities, which leads to the conclusion that the impurities can facilitate the formation of vacancies. The diffusion (exchange of Mo-X atoms across the phase boundary) caused the stabilisation of studied structures by creating a diffusive interface in some cases. The ab initio calculations were performed using the VASP code (Vienna Ab initio Simulation Package), employing the Density Functional Theory with Projector Augmented Wave method. The exchange-correlation energy was evaluated within the Local Density Approximation with the Ceperley-Alder functional.
ER  -

VŠIANSKÁ, Monika, Iva RAMBOUSKOVÁ, Aneta BENEŠOVÁ, Jana PAVLŮ a Mojmír ŠOB. Properties of MoSi2/XSi2 (X = Nb, Ta, Ti) nanocomposites from quantum-mechanical perspective. In \textit{6th Users Conference of IT4Innovations}. 2022.

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