Theoretical study of disilicide nanocomposites with vacancies
and impurities

a 2019

Theoretical study of disilicide nanocomposites with vacancies and impurities

VŠIANSKÁ, Monika; Jana PAVLŮ a Mojmír ŠOB

Základní údaje

Originální název

Theoretical study of disilicide nanocomposites with vacancies and impurities

Autoři

VŠIANSKÁ, Monika; Jana PAVLŮ a Mojmír ŠOB

Vydání

Ninth International Conference on Materials Structure & Micromechanics of Fracture (MSMF9), 2019

Další údaje

Jazyk

angličtina

Typ výsledku

Konferenční abstrakt

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/19:00113686

Organizační jednotka

Přírodovědecká fakulta

ISBN

978-80-214-5760-7

Klíčová slova anglicky

disilicides; ab initio; nanocomposites; C11b (tetragonal) MoSi2/C40 (hexagonal) NbSi2; C11b (tetragonal) MoSi2/C54 (orthorhombic) TiSi2

Změněno: 20. 4. 2020 00:16, doc. Mgr. Jana Pavlů, Ph.D.

Anotace

V originále

As disilicides form a significant group of modern materials, investigations of their mutual interactions are of high importance. From this point of view, theoretical research on the structure and properties of their nanocomposites can bring new findings. Here we concentrate on the theoretical ab initio analysis of possible interaction between the transition-metal disilicides in two nanocomposites: C11b (tetragonal) MoSi2/C40 (hexagonal) NbSi2 and C11b (tetragonal) MoSi2/C54 (orthorhombic) TiSi2. We have chosen the planes with similar atomic arrangement, i.e. (110) plane for C11b, (0001) plane for C40 and (100) plane for C54 disilicide, studied the energetics of various interfaces and analysed the stability of impurities (Al, Si) and vacancies at the interfaces. We present two kinds of interfaces in these nanocomposites, which were found on the basis of three types of interlayer relaxation. For the most stable of them, the influence of the impurities and vacancies on the stability was investigated in detail, demonstrating that these lattice defects reveal a strong preference of particular positions in nanocomposites characterised by typical energetical effects.

Návaznosti

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

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

Citovat

VŠIANSKÁ, Monika; Jana PAVLŮ a Mojmír ŠOB. Theoretical study of disilicide nanocomposites with vacancies and impurities. In Ninth International Conference on Materials Structure & Micromechanics of Fracture (MSMF9). 2019. ISBN 978-80-214-5760-7.

@proceedings{1647057,
   author = {Všianská, Monika and Pavlů, Jana and Šob, Mojmír},
   booktitle = {Ninth International Conference on Materials Structure & Micromechanics of Fracture (MSMF9)},
   keywords = {disilicides; ab initio; nanocomposites; C11b (tetragonal) MoSi2/C40 (hexagonal) NbSi2; C11b (tetragonal) MoSi2/C54 (orthorhombic) TiSi2},
   language = {eng},
   isbn = {978-80-214-5760-7},
   title = {Theoretical study of disilicide nanocomposites with vacancies and impurities},
   year = {2019}
}

TY  - CONF
ID  - 1647057
AU  - Všianská, Monika - Pavlů, Jana - Šob, Mojmír
PY  - 2019
TI  - Theoretical study of disilicide nanocomposites with vacancies and impurities
SN  - 9788021457607
KW  - disilicides
KW  - ab initio
KW  - nanocomposites
KW  - C11b (tetragonal) MoSi2/C40 (hexagonal) NbSi2
KW  - C11b (tetragonal) MoSi2/C54 (orthorhombic) TiSi2
N2  - As disilicides form a significant group of modern materials, investigations of their mutual interactions are of high importance. From this point of view, theoretical research on the structure and properties of their nanocomposites can bring new findings. Here we concentrate on the theoretical ab initio analysis of possible interaction between the transition-metal disilicides in two nanocomposites: C11b (tetragonal) MoSi2/C40 (hexagonal) NbSi2 and C11b (tetragonal) MoSi2/C54 (orthorhombic) TiSi2. We have chosen the planes with similar atomic arrangement, i.e. (110) plane for C11b, (0001) plane for C40 and (100) plane for C54 disilicide, studied the energetics of various interfaces and analysed the stability of impurities (Al, Si) and vacancies at the interfaces. We present two kinds of interfaces in these nanocomposites, which were found on the basis of three types of interlayer relaxation. For the most stable of them, the influence of the impurities and vacancies on the stability was investigated in detail, demonstrating that these lattice defects reveal a strong preference of particular positions in nanocomposites characterised by typical energetical effects.
ER  -

VŠIANSKÁ, Monika; Jana PAVLŮ a Mojmír ŠOB. Theoretical study of disilicide nanocomposites with vacancies and impurities. In \textit{Ninth International Conference on Materials Structure \&{} Micromechanics of Fracture (MSMF9)}. 2019. ISBN~978-80-214-5760-7.

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