Point-defect engineering of MoN/TaN superlattice films: A
first-principles and experimental study

J 2020

Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study

KOUTNÁ, Nikola, Rainer HAHN, Jakub ZÁLEŠÁK, Martin FRIÁK, Matthias BARTOSIK et. al.

Základní údaje

Originální název

Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study

Autoři

KOUTNÁ, Nikola (203 Česká republika, garant, domácí), Rainer HAHN, Jakub ZÁLEŠÁK (203 Česká republika), Martin FRIÁK (203 Česká republika, domácí), Matthias BARTOSIK, Jozef KECKES, Mojmír ŠOB (203 Česká republika, domácí), Paul H. MAYRHOFER a David HOLEC (203 Česká republika)

Vydání

Materials and Design, Oxford, Elsevier Ltd, 2020, 0264-1275

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 7.991

Kód RIV

RIV/00216224:14310/20:00115282

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1016/j.matdes.2019.108211

UT WoS

000505221700076

Klíčová slova anglicky

Superlattices; Vacancies; Ab initio; Metastable phases; XRD; EDX

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 30. 3. 2021 18:42, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

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.

Návaznosti

LM2015041, projekt VaV

Název: CEITEC Nano

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC Nano

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

90042, velká výzkumná infrastruktura

Název: CESNET II

90069, velká výzkumná infrastruktura

Název: IPMINFRA

90070, velká výzkumná infrastruktura

Název: IT4Innovations

Citovat

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.

@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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