| EPSRC Reference: |
GR/K14865/01 |
| Title: |
COMPUTER SIMULATION OF MATERIALS |
| Principal Investigator: |
Madden, Professor PA |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Department: |
Oxford Chemistry |
| Organisation: |
University of Oxford |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 November 1994 |
Ends: |
31 October 1996 |
Value (£): |
64,385
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| Aerospace, Defence and Marine |
Construction |
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| Related Grants: |
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| Panel History: |
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Summary on Grant Application Form |
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We propose to use novel methods of computer simulation, based on the ab-initio MD method, which have been developed in my research group, to study properties of materials which were previously inaccessible to simulation methodology. These include the glass transition in strong liquids, defects and mobility in ionic systems involving post transition and transition metal ions, surface and defect properties in oxides, phase behaviour of metals and various properties of colloidal and polyelectrolyte suspensions. In addition to these applications of existing methods further development of the methods will be undertaken to enable their application to free energies, surface and to a wider range of metallic systems.
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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.ox.ac.uk |