Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics

D. Nguyen-Manh, D. J.H. Cockayne, M. Doeblinger, C. Marsh, A. P. Sutton, Adri Van Duin

Research output: Contribution to journalConference article

3 Citations (Scopus)

Abstract

In order to obtain a detailed computational description of the structure and fundamental properties of silicon oxynitride films as thin as 1nm in Si 3N4 ceramics, a reliable and transferable many-body inter-atomic potential has been developed for Si-N-O systems and used to perform molecular dynamic (MD) simulations. The modelling results of radial distribution function (RDF) are well compared with experimental measured ones for the inter-granular glassy films (IGFs). The predicted variation of bond-order around Si atoms allow to compare with spatially resolved electron energy loss spectroscopy (SR-EELS) studies of compositional and chemical profiles of O and N atoms across IGFs.

Original languageEnglish (US)
Pages (from-to)139-142
Number of pages4
JournalInstitute of Physics Conference Series
Volume179
StatePublished - Oct 19 2004
EventElectron Microscopy and Analysis 2003 - Proceedings of the Institute of Physics Electron Microscopy and Analysis Group Conference - Oxford, United Kingdom
Duration: Sep 3 2003Sep 5 2003

Fingerprint

silicon nitrides
ceramics
oxynitrides
radial distribution
atoms
energy dissipation
distribution functions
electron energy
molecular dynamics
silicon
profiles
spectroscopy
simulation

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Nguyen-Manh, D., Cockayne, D. J. H., Doeblinger, M., Marsh, C., Sutton, A. P., & Van Duin, A. (2004). Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics. Institute of Physics Conference Series, 179, 139-142.
Nguyen-Manh, D. ; Cockayne, D. J.H. ; Doeblinger, M. ; Marsh, C. ; Sutton, A. P. ; Van Duin, Adri. / Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics. In: Institute of Physics Conference Series. 2004 ; Vol. 179. pp. 139-142.
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Nguyen-Manh, D, Cockayne, DJH, Doeblinger, M, Marsh, C, Sutton, AP & Van Duin, A 2004, 'Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics', Institute of Physics Conference Series, vol. 179, pp. 139-142.

Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics. / Nguyen-Manh, D.; Cockayne, D. J.H.; Doeblinger, M.; Marsh, C.; Sutton, A. P.; Van Duin, Adri.

In: Institute of Physics Conference Series, Vol. 179, 19.10.2004, p. 139-142.

Research output: Contribution to journalConference article

TY - JOUR

T1 - Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics

AU - Nguyen-Manh, D.

AU - Cockayne, D. J.H.

AU - Doeblinger, M.

AU - Marsh, C.

AU - Sutton, A. P.

AU - Van Duin, Adri

PY - 2004/10/19

Y1 - 2004/10/19

N2 - In order to obtain a detailed computational description of the structure and fundamental properties of silicon oxynitride films as thin as 1nm in Si 3N4 ceramics, a reliable and transferable many-body inter-atomic potential has been developed for Si-N-O systems and used to perform molecular dynamic (MD) simulations. The modelling results of radial distribution function (RDF) are well compared with experimental measured ones for the inter-granular glassy films (IGFs). The predicted variation of bond-order around Si atoms allow to compare with spatially resolved electron energy loss spectroscopy (SR-EELS) studies of compositional and chemical profiles of O and N atoms across IGFs.

AB - In order to obtain a detailed computational description of the structure and fundamental properties of silicon oxynitride films as thin as 1nm in Si 3N4 ceramics, a reliable and transferable many-body inter-atomic potential has been developed for Si-N-O systems and used to perform molecular dynamic (MD) simulations. The modelling results of radial distribution function (RDF) are well compared with experimental measured ones for the inter-granular glassy films (IGFs). The predicted variation of bond-order around Si atoms allow to compare with spatially resolved electron energy loss spectroscopy (SR-EELS) studies of compositional and chemical profiles of O and N atoms across IGFs.

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JF - Institute of Physics Conference Series

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Nguyen-Manh D, Cockayne DJH, Doeblinger M, Marsh C, Sutton AP, Van Duin A. Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics. Institute of Physics Conference Series. 2004 Oct 19;179:139-142.