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Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study
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SYSNO ASEP 0541010 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study Author(s) Koutná, N. (AT)
Hahn, R. (AT)
Zálešák, J. (AT)
Friák, Martin (UFM-A) RID, ORCID
Bartosik, M. (AT)
Keckes, J. (AT)
Šob, Mojmír (UFM-A) RID, ORCID
Mayrhofer, P. H. (AT)
Holec, D. (AT)Number of authors 9 Article number 108211 Source Title Materials and Design. - : Elsevier - ISSN 0264-1275
Roč. 186, JAN (2020)Number of pages 11 s. Language eng - English Country GB - United Kingdom Keywords tribological properties ; mechanical-properties ; al-n ; coatings ; elasticity ; stability ; toughness ; alloys ; growth ; Superlattices ; Vacancies ; Ab initio ; Metastable phases ; xrd ; edx Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects 8J18AT008 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) LM2015069 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Open access Institutional support UFM-A - RVO:68081723 UT WOS 000505221700076 EID SCOPUS 85075562973 DOI 10.1016/j.matdes.2019.108211 Annotation Superlattice architecture represents an effective strategy to improve performance of hard protective coatings. Our model system, MoN/TaN, combines materials well-known for their high ductility as well as a strong driving force for vacancies. In this work, we reveal and interpret peculiar structure-stability-elasticity relations for MoN/TaN combining modelling and experimental approaches. Chemistry of the most stable structural variants depending on various deposition conditions is predicted by Density Functional Theory calculations using the concept of chemical potential. Importantly, no stability region exists for the defect-free superlattice. The X-ray Diffraction and Energy-dispersive X-ray Spectroscopy experiments show that MoN/TaN superlattices consist of distorted fcc building blocks and contain non-metallic vacancies in MoN layers, which perfectly agrees with our theoretical model for these particular deposition conditions. The vibrational spectra analysis together with the close overlap between the experimental indentation modulus and the calculated Young's modulus points towards MoN0.5/TaN as the most likely chemistry of our coatings. (c) 2019 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2021 Electronic address https://www.sciencedirect.com/science/article/pii/S0264127519306495?via%3Dihub
Number of the records: 1