Theoretical study of disilicide nanocomposites with vacancies and impurities

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F19%3A00113686" target="_blank" >RIV/00216224:14310/19:00113686 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical study of disilicide nanocomposites with vacancies and impurities

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Theoretical study of disilicide nanocomposites with vacancies and impurities

Popis výsledku anglicky

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.

Druh

O - Ostatní výsledky

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů