Detail publikačního výsledku

Effect of substitutional oxygen on the cohesion of transition-metal nitride multilayers

ŘEHÁK, P.; ČEŠKA, J.; ČERNÝ, M.

Originální název

Effect of substitutional oxygen on the cohesion of transition-metal nitride multilayers

Anglický název

Effect of substitutional oxygen on the cohesion of transition-metal nitride multilayers

Druh

Článek WoS

Originální abstrakt

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.

Anglický abstrakt

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.

Klíčová slova

Nitride multilayers; Oxygen impurity; Brittle cleavage; Vibrational entropy; Ab initio calculations

Klíčová slova v angličtině

Nitride multilayers; Oxygen impurity; Brittle cleavage; Vibrational entropy; Ab initio calculations

Autoři

ŘEHÁK, P.; ČEŠKA, J.; ČERNÝ, M.

Rok RIV

2024

Vydáno

25.07.2023

Nakladatel

ELSEVIER SCIENCE SA

Místo

LAUSANNE

ISSN

0257-8972

Periodikum

SURFACE & COATINGS TECHNOLOGY

Svazek

465

Číslo

7

Stát

Švýcarská konfederace

Strany od

129583

Strany počet

7

URL

https://www.sciencedirect.com/science/article/pii/S0257897223003584?via%3Dihub

BibTex

@article{BUT184022,
  author="Petr {Řehák} and Jakub {Češka} and Miroslav {Černý}",
  title="Effect of substitutional oxygen on the cohesion of transition-metal nitride multilayers",
  journal="SURFACE & COATINGS TECHNOLOGY",
  year="2023",
  volume="465",
  number="7",
  pages="7",
  doi="10.1016/j.surfcoat.2023.129583",
  issn="0257-8972",
  url="https://www.sciencedirect.com/science/article/pii/S0257897223003584?via%3Dihub"
}