Publication result detail

Interface-induced electronic structure toughening of nitride superlattices

ŘEHÁK, P.; ČERNÝ, M.; HOLEC, D.

Original Title

Interface-induced electronic structure toughening of nitride superlattices

English Title

Interface-induced electronic structure toughening of nitride superlattices

Type

WoS Article

Original Abstract

We report on first-principles study of uniaxial strength for brittle cleavage of AlN/VN, AlN/TiN and VN/TiN systems. In agreement with previous studies we predict that the VN/TiN exhibits interface induced toughening of VN as compared to bulk values, and a similar effect is predicted also to occur in the VN/AlN system. However, a more detailed insight reveals, that the theoretical critical stress for brittle cleavage largely oscillates (even below the critical stress for bulk) with the distance from the interface inside the VN layer, a phenomenon not present (or hugely reduced) in TiN and AlN layers. The oscillating values for critical stress well correlate with the same behavior of interplanar distances and charge density. The origin of these unexpected properties was pinpointed to structural instabilities of cubic VN.

English abstract

We report on first-principles study of uniaxial strength for brittle cleavage of AlN/VN, AlN/TiN and VN/TiN systems. In agreement with previous studies we predict that the VN/TiN exhibits interface induced toughening of VN as compared to bulk values, and a similar effect is predicted also to occur in the VN/AlN system. However, a more detailed insight reveals, that the theoretical critical stress for brittle cleavage largely oscillates (even below the critical stress for bulk) with the distance from the interface inside the VN layer, a phenomenon not present (or hugely reduced) in TiN and AlN layers. The oscillating values for critical stress well correlate with the same behavior of interplanar distances and charge density. The origin of these unexpected properties was pinpointed to structural instabilities of cubic VN.

Keywords

Nitride multilayers; Cleavage; Friedel oscillations; Ab initio calculations

Key words in English

Nitride multilayers; Cleavage; Friedel oscillations; Ab initio calculations

Authors

ŘEHÁK, P.; ČERNÝ, M.; HOLEC, D.

RIV year

2018

Released

25.09.2017

Publisher

ELSEVIER SCIENCE SA

ISBN

0257-8972

Periodical

SURFACE & COATINGS TECHNOLOGY

Volume

325

Number

9

State

Swiss Confederation

Pages from

410

Pages to

416

Pages count

7

URL

http://www.sciencedirect.com/science/article/pii/S0257897217306795

BibTex

@article{BUT138180,
  author="Petr {Řehák} and Miroslav {Černý} and David {Holec}",
  title="Interface-induced electronic structure toughening of nitride superlattices",
  journal="SURFACE & COATINGS TECHNOLOGY",
  year="2017",
  volume="325",
  number="9",
  pages="410--416",
  doi="10.1016/j.surfcoat.2017.06.065",
  issn="0257-8972",
  url="http://www.sciencedirect.com/science/article/pii/S0257897217306795"
}