Publication result detail

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

ŘEHÁK, P.; ČEŠKA, J.; ČERNÝ, M.

Original Title

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

English Title

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

Type

WoS Article

Original Abstract

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.

English abstract

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.

Keywords

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

Key words in English

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

Authors

ŘEHÁK, P.; ČEŠKA, J.; ČERNÝ, M.

RIV year

2024

Released

25.07.2023

Publisher

ELSEVIER SCIENCE SA

Location

LAUSANNE

ISBN

0257-8972

Periodical

SURFACE & COATINGS TECHNOLOGY

Volume

465

Number

7

State

Swiss Confederation

Pages from

129583

Pages count

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"
}