| EPSRC Reference: |
GR/R66975/01 |
| Title: |
HIGH PERFORMANCE COMPUTING RESOURCES FOR THE AB INITIO SIMULATION OF COVALENTLY BONDED MATERIALS |
| Principal Investigator: |
Briddon, Dr P |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
School of Chemistry |
| Organisation: |
Newcastle University |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 March 2002 |
Ends: |
28 February 2005 |
Value (£): |
148,301
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| Manufacturing |
Electronics |
| Energy |
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| Panel History: |
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Summary on Grant Application Form |
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First principles simulations will be performed directed towards improving the understanding of properties of technologicallyimportnat materials. The problems to be addressed include (a) the movement of extended defects in Si/SiGe/GaN/SiC/diamond nd the interaction with point defects, in particula focussing of electrical and optical properties; (b) the extension of models of thermal double donors to include otherfamilies of centres (c) multi-interstitial complexes in silicon and low energy pathways to aggregation (d) radiolytic oxidation of graphite and structural evolution under neutron irradiation (e) point defects in diamond and the role of shallow dopants in CVD diamond.(f) to developour computaional formalism to model EELS experients and other parameters (such as hyperfine couplings) to enable more direct comparison with experiment.
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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.ncl.ac.uk |