| EPSRC Reference: |
GR/K05979/01 |
| Title: |
POLAR SOLIDS AT HIGH TEMPERATURES AND PRESSURES - THERMODYNAMICS, KINETICS AND MECHANISMS |
| Principal Investigator: |
Allan, Professor NL |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
University of Bristol |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
13 March 1995 |
Ends: |
12 March 1998 |
Value (£): |
106,527
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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Summary on Grant Application Form |
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We seek support for a PDRA to model polar solids and their surfaces at high temperatures and/or high pressures. The first aim is to develop efficient codes for the evaluation of the effects of temperature and pressure on the structure and stability of complex crystals with many internal degrees of freedom using quasiharmonic lattice dynamics, with direct computation of vibrational contributions to the pressure and elasticity. Further enharmonic effects will be estimated by e.g. perturbation theory. Besides testing the validity of many empirical approximations for equations of state, we shall study systems for which the (unknown) behaviour at high T and/or P is important for fundamental, technological or geophysical reasons.E plan studies of the free energies of defect formation in complex materials - these are often crucial to an understanding of their solid state chemistry. We shall also investigate the effects of temperature on the structure and stability of the surfaces of ceramic oxides (and hence the variation of the equilibrium morphology).We also propose to study the mechanisms of phase transitions in polar solids, using a combination of atomistic simulation and ab initio methods. Very little attention has been paid previously to this area. Our preliminary work has produced very encouraging results.
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Key Findings |
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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.bris.ac.uk |