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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F20%3A00541010" target="_blank" >RIV/68081723:_____/20:00541010 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14310/20:00115282

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0264127519306495?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0264127519306495?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.matdes.2019.108211" target="_blank" >10.1016/j.matdes.2019.108211</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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/).

Název v anglickém jazyce

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

Popis výsledku anglicky

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/).

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Materials and Design

ISSN

0264-1275

e-ISSN

—

Svazek periodika

186

Číslo periodika v rámci svazku

JAN

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

108211

Kód UT WoS článku

000505221700076

EID výsledku v databázi Scopus

2-s2.0-85075562973