Structural modelling ofnano-amorphous Si-0-N films in silicon nitride ceramics
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Abstract. In order to obtain a detailed computational description of the structure and fundamental properties of silicon oxynitride films as thin as lnm 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 0 and N atoms across IGFs.