| KOUTNÁ, Nikola, Rainer HAHN, Jakub ZÁLEŠÁK, Martin FRIÁK, Matthias BARTOSIK, Jozef KECKES, Mojmír ŠOB, Paul H. MAYRHOFER a David HOLEC. Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study. Materials and Design. Oxford: Elsevier Ltd, 2020, roč. 186, JAN 15 2020, s. "108211", 11 s. ISSN 0264-1275. Dostupné z: https://dx.doi.org/10.1016/j.matdes.2019.108211. |
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@article{1615996,
author = {Koutná, Nikola and Hahn, Rainer and Zálešák, Jakub and Friák, Martin and Bartosik, Matthias and Keckes, Jozef and Šob, Mojmír and Mayrhofer, Paul H. and Holec, David},
article_location = {Oxford},
article_number = {JAN 15 2020},
doi = {http://dx.doi.org/10.1016/j.matdes.2019.108211},
keywords = {Superlattices; Vacancies; Ab initio; Metastable phases; XRD; EDX},
language = {eng},
issn = {0264-1275},
journal = {Materials and Design},
title = {Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study},
url = {https://www.sciencedirect.com/science/article/pii/S0264127519306495?via%3Dihub},
volume = {186},
year = {2020}
}
TY - JOUR
ID - 1615996
AU - Koutná, Nikola - Hahn, Rainer - Zálešák, Jakub - Friák, Martin - Bartosik, Matthias - Keckes, Jozef - Šob, Mojmír - Mayrhofer, Paul H. - Holec, David
PY - 2020
TI - Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study
JF - Materials and Design
VL - 186
IS - JAN 15 2020
SP - "108211"
EP - "108211"
PB - Elsevier Ltd
SN - 02641275
KW - Superlattices
KW - Vacancies
KW - Ab initio
KW - Metastable phases
KW - XRD
KW - EDX
UR - https://www.sciencedirect.com/science/article/pii/S0264127519306495?via%3Dihub
L2 - https://www.sciencedirect.com/science/article/pii/S0264127519306495?via%3Dihub
N2 - 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.
ER -
KOUTNÁ, Nikola, Rainer HAHN, Jakub ZÁLEŠÁK, Martin FRIÁK, Matthias BARTOSIK, Jozef KECKES, Mojmír ŠOB, Paul H. MAYRHOFER a David HOLEC. Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study. \textit{Materials and Design}. Oxford: Elsevier Ltd, 2020, roč.~186, JAN 15 2020, s.~''108211'', 11 s. ISSN~0264-1275. Dostupné z: https://dx.doi.org/10.1016/j.matdes.2019.108211.
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