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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F23%3A00579052" target="_blank" >RIV/68081723:_____/23:00579052 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14310/23:00132488

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S2468023023007988?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2468023023007988?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.surfin.2023.103428" target="_blank" >10.1016/j.surfin.2023.103428</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

Research on disilicide nanocomposites, as modern materials with promising technological applications, is very desirable in these days. Our ab initio analysis concentrates on the C11b (tetragonal) MoSi2/C54 (orthorhombic) TiSi2 nanocomposites containing 14 types of interfaces formed by planes with similar arrangements (i.e. (110) planes in the C11b 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.

Název v anglickém jazyce

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

Popis výsledku anglicky

Research on disilicide nanocomposites, as modern materials with promising technological applications, is very desirable in these days. Our ab initio analysis concentrates on the C11b (tetragonal) MoSi2/C54 (orthorhombic) TiSi2 nanocomposites containing 14 types of interfaces formed by planes with similar arrangements (i.e. (110) planes in the C11b 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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Surfaces and Interfaces

ISSN

2468-0230

e-ISSN

2468-0230

Svazek periodika

42

Číslo periodika v rámci svazku

NOV

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

14

Strana od-do

103428

Kód UT WoS článku

001101597700001

EID výsledku v databázi Scopus

2-s2.0-85174170555