| EPSRC Reference: |
GR/J34033/01 |
| Title: |
COMPUTER SIMULATION OF SOLID TO SOLID PHASE TRANSITIONS IN CERAMICS A ND MINERALS. |
| Principal Investigator: |
Parker, Professor SC |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
University of Bath |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 January 1994 |
Ends: |
31 December 1996 |
Value (£): |
96,838
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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Summary on Grant Application Form |
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The aim of the project is to develop a computer simulation code for modelling solid-to-solid phase transitions. The focus will not just be to identify possible mechanisms but to determine the full thermodynamic data for the phases involved. This will include both free-energies and heat capacities. We believe that the most efficient technique will be to use lattice dynamics, which we have successfully employed at high pressures and low temperatures, but modified to include intrinsic anharmonicity by calculating the interaction between phonons. This will enable us to extend the range of properties to include thermal conductivity which is often difficult to obtain for insulators. We propose to apply the new code to three areas of applications, (1) silicate minerals at high pressures and temperatures, that determine the behaviour of the Earth's Mantle, (2) important ceramic oxides, particularly zirconia, and (3) ceramic oxides containing very large cations of Pb and Ba.
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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.bath.ac.uk |