| EPSRC Reference: |
GR/M53899/01 |
| Title: |
POLAR SOLIDS AT HIGH TEMPERATURES: NEW APPROACHES TO MODELLING DISORDER |
| Principal Investigator: |
Allan, Professor NL |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
University of Bristol |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 December 1999 |
Ends: |
30 November 2002 |
Value (£): |
177,462
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| EPSRC Research Topic Classifications: |
| Materials Synthesis & Growth |
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| EPSRC Industrial Sector Classifications: |
| Electronics |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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We are applying for a PDRA for three years, and an associated project studentship to carry out state-of-the-art computational studies of the behaviour of disordered polar solids and solid solutions at high temperatures.Methods currently in use for the study of point defects in polar solids are not readily extended to solid solutions or disordered systems containing a finite impurity or defect content. The primary objective is to develop new general-purpose Monte Carlo and hybrid Monte Carlo/molecular dynamics codes that allow explicit account of the complex movements of large numbers of ions which accompany the exchange of atoms or introduction of defects without resorting to a parameterisaton scheme that averages out crucial local effects due to ion clustering and association. Lattice dynamics simulations will provide a direct route to the free energy. We aim to provide an integrated and comprehensive approach towards a systematic description of cation or anion ordering as a function of temperature, pressure or composition. A wide range of applications re planned, involving the study of disorder in a wide range of systems, including I) ceramics, zeolites, pyroxenes, spinels and solid-state battery materials such as LixMn02 ii) the calculation of phase diagrams.
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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.bris.ac.uk |