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

Result code in 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>

Alternative codes found

RIV/00216224:14310/24:00137179

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

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

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2024

Confidentiality

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

Name of the periodical

Materials Today Communications

ISSN

2352-4928

e-ISSN

2352-4928

Volume of the periodical

39

Issue of the periodical within the volume

Jun

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

13

Pages from-to

108584

UT code for WoS article

001215649600001

EID of the result in the Scopus database

2-s2.0-85188679210