Defect-induced properties of MoSi2/Nb(Ta)Si2 disilicide nanocomposites

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F24%3A00585935" target="_blank" >RIV/68081723:_____/24:00585935 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14310/24:00137179

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S2352492824005646?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2352492824005646?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.mtcomm.2024.108584" target="_blank" >10.1016/j.mtcomm.2024.108584</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Defect-induced properties of MoSi2/Nb(Ta)Si2 disilicide nanocomposites

Popis výsledku v původním jazyce

Research on disilicide nanocomposites, as modern materials with promising technological applications, is very desirable these days. Our ab initio analysis concentrates on the C11(b) (tetragonal) MoSi2/C40 (hexagonal) NbSi2 or TaSi2 nanocomposites containing 12 types of interfaces formed by (110) planes in the C11(b) and (0001) planes in the C40 disilicide. The most stable nanocomposites are MoSi2(AC)/Nb(Ta)Si-2(BAC), MoSi2(AB)/Nb(Ta)Si-2(CAB) and MoSi2(AB)/Nb(Ta)Si-2(ABC). The interfaces reveal positive formation energies, e.g. gamma(BA)(IF) = 0.63670 J.m(-2) and gamma(CA)(IF) = 0.63727 J.m(-2) in the Nb system and gamma(BA)(IF) = 0.57837 J.m(-2) and gamma(CA)(IF) = 0.57802 J.m(-2) in the Ta system. In the most stable C(11)b-MoSi2(AC)/C40-Nb(Ta)Si-2(BAC) nanocomposite, the effect of the impurities (Al, Si), vacancies or their aggregates on the stability and structure is investigated. It turns out that (i) vacancies preferentially form at the Si positions in the third (first) layer of MoSi2 in the Nb (Ta) systems, utilising an energy of 2.259 eV.Va(-1) (1.971 eV. Va(-1)), (ii) Al impurities prefer Si positions, and it is easier to introduce them into the Ta system than into the Nb one, however, this does not apply if Al is in the Mo position, (iii) Si impurities prefer Ta positions to Nb ones, and the bulk to interfacial ones, (iv) the Si-Si divacancy is the least destabilising among divacancies and (v) Al impurities in both systems prevent the formation of Si vacancies, and the Si impurities simplify the formation of vacancies in the Nb system. 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

Defect-induced properties of MoSi2/Nb(Ta)Si2 disilicide nanocomposites

Popis výsledku anglicky

Research on disilicide nanocomposites, as modern materials with promising technological applications, is very desirable these days. Our ab initio analysis concentrates on the C11(b) (tetragonal) MoSi2/C40 (hexagonal) NbSi2 or TaSi2 nanocomposites containing 12 types of interfaces formed by (110) planes in the C11(b) and (0001) planes in the C40 disilicide. The most stable nanocomposites are MoSi2(AC)/Nb(Ta)Si-2(BAC), MoSi2(AB)/Nb(Ta)Si-2(CAB) and MoSi2(AB)/Nb(Ta)Si-2(ABC). The interfaces reveal positive formation energies, e.g. gamma(BA)(IF) = 0.63670 J.m(-2) and gamma(CA)(IF) = 0.63727 J.m(-2) in the Nb system and gamma(BA)(IF) = 0.57837 J.m(-2) and gamma(CA)(IF) = 0.57802 J.m(-2) in the Ta system. In the most stable C(11)b-MoSi2(AC)/C40-Nb(Ta)Si-2(BAC) nanocomposite, the effect of the impurities (Al, Si), vacancies or their aggregates on the stability and structure is investigated. It turns out that (i) vacancies preferentially form at the Si positions in the third (first) layer of MoSi2 in the Nb (Ta) systems, utilising an energy of 2.259 eV.Va(-1) (1.971 eV. Va(-1)), (ii) Al impurities prefer Si positions, and it is easier to introduce them into the Ta system than into the Nb one, however, this does not apply if Al is in the Mo position, (iii) Si impurities prefer Ta positions to Nb ones, and the bulk to interfacial ones, (iv) the Si-Si divacancy is the least destabilising among divacancies and (v) Al impurities in both systems prevent the formation of Si vacancies, and the Si impurities simplify the formation of vacancies in the Nb system. 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

2024

Kód důvěrnosti údajů

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

Název periodika

Materials Today Communications

ISSN

2352-4928

e-ISSN

2352-4928

Svazek periodika

39

Číslo periodika v rámci svazku

Jun

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

13

Strana od-do

108584

Kód UT WoS článku

001215649600001

EID výsledku v databázi Scopus

2-s2.0-85188679210