| EPSRC Reference: |
GR/R46045/01 |
| Title: |
Ab initio simulations of chalcogenide glasses |
| Principal Investigator: |
Elliott, Professor SR |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
University of Cambridge |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 March 2002 |
Ends: |
31 August 2005 |
Value (£): |
184,050
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| Manufacturing |
No relevance to Underpinning Sectors |
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| Panel History: |
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Summary on Grant Application Form |
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It is proposed to use ab initio molecular dynamics simulation to study the behaviour of the As-Se glass system. Structural aspects of interest include the degree of molecule formation in the glass structure. The electronic structure of the glasses will be calculated with the aim of studying localized states. The vibrational behaviour of the glasses will be investigated with regard to molecular-like features in the density of states and localization of vibrational states at band edges. The main aim, however is to study optical excitation in such glasses and the concomitant structural (and electronic) metastability introduced by such excitation with a view to obtaining a microscopic understanding of photostructural effects.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.cam.ac.uk |