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 |
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2004
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| _version_ | 1797103246806876160 |
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| author | Nguyen-Manh, D Cockayne, D Doeblinger, M Marsh, C Sutton, A van Duin, A |
| author_facet | Nguyen-Manh, D Cockayne, D Doeblinger, M Marsh, C Sutton, A van Duin, A |
| author_sort | Nguyen-Manh, D |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-07T06:17:21Z |
| format | Conference item |
| id | oxford-uuid:f18a825c-0444-4d3d-9161-150e0aa762e3 |
| institution | University of Oxford |
| last_indexed | 2024-03-07T06:17:21Z |
| publishDate | 2004 |
| record_format | dspace |
| spelling | oxford-uuid:f18a825c-0444-4d3d-9161-150e0aa762e32022-03-27T11:56:43ZStructural modelling of nano-amorphous Si-O-N films in silicon nitride ceramicsConference itemhttp://purl.org/coar/resource_type/c_5794uuid:f18a825c-0444-4d3d-9161-150e0aa762e3Symplectic Elements at Oxford2004Nguyen-Manh, DCockayne, DDoeblinger, MMarsh, CSutton, Avan Duin, AIn 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. |
| spellingShingle | Nguyen-Manh, D Cockayne, D Doeblinger, M Marsh, C Sutton, A van Duin, A Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics |
| title | Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics |
| title_full | Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics |
| title_fullStr | Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics |
| title_full_unstemmed | Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics |
| title_short | Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics |
| title_sort | structural modelling of nano amorphous si o n films in silicon nitride ceramics |
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