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

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 journal › Conference article › peer-review

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 language	English (US)
Pages (from-to)	139-142
Number of pages	4
Journal	Institute of Physics Conference Series
Volume	179
State	Published - 2004
Event	Electron Microscopy and Analysis 2003 - Proceedings of the Institute of Physics Electron Microscopy and Analysis Group Conference - Oxford, United Kingdom Duration: Sep 3 2003 → Sep 5 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

Cite this

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title = "Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics",

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.",

author = "D. Nguyen-Manh and Cockayne, {D. J.H.} and M. Doeblinger and C. Marsh and Sutton, {A. P.} and {Van Duin}, Adri",

year = "2004",

language = "English (US)",

volume = "179",

pages = "139--142",

journal = "Institute of Physics Conference Series",

issn = "0951-3248",

publisher = "IOP Publishing Ltd.",

note = "Electron Microscopy and Analysis 2003 - Proceedings of the Institute of Physics Electron Microscopy and Analysis Group Conference ; Conference date: 03-09-2003 Through 05-09-2003",

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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

Y1 - 2004

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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M3 - Conference article

AN - SCOPUS:5044224259

SN - 0951-3248

VL - 179

SP - 139

EP - 142

JO - Institute of Physics Conference Series

JF - Institute of Physics Conference Series

T2 - Electron Microscopy and Analysis 2003 - Proceedings of the Institute of Physics Electron Microscopy and Analysis Group Conference

Y2 - 3 September 2003 through 5 September 2003

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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