Effect of substitutional oxygen on the cohesion of transition-metal nitride multilayers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F23%3APU148527" target="_blank" >RIV/00216305:26620/23:PU148527 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0257897223003584?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0257897223003584?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.surfcoat.2023.129583" target="_blank" >10.1016/j.surfcoat.2023.129583</a>
Alternative languages
Result language
angličtina
Original language name
Effect of substitutional oxygen on the cohesion of transition-metal nitride multilayers
Original language description
Using a first-principles approach, we investigated the effect of oxygen as a substitutional impurity on cohesion of three transition metal nitride multilayers. Namely, we studied AlN/VN, AlN/TiN, and VN/TiN systems in a rock salt structure (B1) with (0 0 1) interfaces. The preferred oxygen positions were determined with the help of calculations of free energy that also included contribution from the vibrational entropy. Subsequent calculations of the cleavage energy for all possible cleavage planes enabled us to identify the weakest link and assess the impact of the oxygen impurity on a cohesion of each of the studied multilayers. Supercells of different sizes were used to estimate the effect of oxygen concentration. Our results indicate that oxygen prefers to replace nitrogen atoms in interfacial planes and that these impurities do not reduce the multilayer cohesion. Moreover, in the case of the AlN/TiN system, their presence was found to increase cohesion of the interface.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20501 - Materials engineering
Result continuities
Project
<a href="/en/project/GA20-08130S" target="_blank" >GA20-08130S: Role of Entropy in Materials Science: Grain Boundary Segregation</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Surface and Coatings Technology
ISSN
0257-8972
e-ISSN
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Volume of the periodical
465
Issue of the periodical within the volume
7
Country of publishing house
CH - SWITZERLAND
Number of pages
7
Pages from-to
„129583“-„“
UT code for WoS article
001009858900001
EID of the result in the Scopus database
2-s2.0-85156230204