| EPSRC Reference: |
GR/L72268/01 |
| Title: |
ROPA:NEW DIRECT-SPACE APPROACHES FOR STRUCTURE DETERMINATION OF MATERIALS FROM POWDER DIFFRACTION DATA |
| Principal Investigator: |
Harris, Professor KDM |
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| Department: |
School of Chemistry |
| Organisation: |
University of Birmingham |
| Scheme: |
ROPA |
| Starts: |
01 November 1997 |
Ends: |
29 February 2000 |
Value (£): |
145,935
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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Summary on Grant Application Form |
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The development of techniques for solving crystal structures from powder diffraction data has enormous potential impact across many areas of materials science. Recognising the advantages of direct-space approaches for structure solution from powder diffraction data, two new aspects of this field will be explored: a) the use of genetic algorithms in direct-space searching for the structure solution (this provides an alternative approach to the Monte Carlo search techniques that we have developed recently); b) the simultaneous use of powder profile R-factor and energy simulations in assessing the quality of structures sampled in direct-space search methods (both the Monte-Carlo and genetic algorithm search methods will be considered). In both a) and b), the methods will be fully optimised and their scope, potential and limitations will be fully assessed.
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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.bham.ac.uk |