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research article

Metastability of fcc-related Si-N phases

Alling, B.
•
Isaev, E. I.
•
Flink, A.
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2008
Physical Review B

The phenomenon of superhardening in TiN/SiNx nanocomposites and the prediction of extreme hardness in bulk gamma-Si3N4 have attracted a large interest to this material system. Attempts to explain the experimental findings by means of first-principles calculations have so far been limited to static calculations. The dynamical stability of suggested structures of the SiNx tissue phase critical for the understanding of the nanocomposites is thus unknown. Here, we present a theoretical study of the phonon-dispersion relations of B1 and B3 SiN. We show that both phases previously considered as metastable are dynamically unstable. Instead, two pseudo-B3 Si3N4 phases derived from a L1(2)- or D0(22)-type distribution of Si vacancies are dynamically stable and might explain recent experimental findings of epitaxial SiNx in TiN/SiNx multilayers.

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Type
research article
DOI
10.1103/PhysRevB.78.132103
Web of Science ID

WOS:000260574200004

Author(s)
Alling, B.
Isaev, E. I.
Flink, A.
Hultman, L.
Abrikosov, I. A.
Date Issued

2008

Published in
Physical Review B
Volume

78

Article Number

132103

Subjects

Augmented-Wave Method

•

Superhard Coatings

•

Pseudopotentials

•

Microstructure

•

Nanocomposites

•

Films

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
SB  
Available on Infoscience
November 30, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/60857
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