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

Result code in 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>

Alternative codes found

RIV/00216224:14310/23:00132488

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

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

2023

Confidentiality

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

Name of the periodical

Surfaces and Interfaces

ISSN

2468-0230

e-ISSN

2468-0230

Volume of the periodical

42

Issue of the periodical within the volume

NOV

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

14

Pages from-to

103428

UT code for WoS article

001101597700001

EID of the result in the Scopus database

2-s2.0-85174170555