Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics
In order to obtain a detailed computational description of the structure and fundamental properties of silicon oxynitride films as thin as 1mn in Si3N4 ceramics, a reliable and transferable many-body inter-atomic potential has been developed for Si-N-O systems and used to perform molecular dynamic (...
| Main Authors: | , , , , , |
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| Format: | Conference item |
| Published: |
2004
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| Summary: | In order to obtain a detailed computational description of the structure and fundamental properties of silicon oxynitride films as thin as 1mn in Si3N4 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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