| EPSRC Reference: |
GR/K85216/01 |
| Title: |
COMPUTER MODELLING OF THE STRUCTURES AND PROPERTIES OF INORGANIC MATERIALS |
| Principal Investigator: |
Catlow, Professor R |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Davy Faraday Research Laboratory |
| Organisation: |
Royal Institution of Great Britain |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 March 1997 |
Ends: |
29 February 2000 |
Value (£): |
203,864
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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Summary on Grant Application Form |
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The central aim of the project is to develop a general purpose computer code for predicting the structures of inorganic materials including complex oxides and oxyflourides. The methodology will be based on (i) the use of simulated annealing and genetic algorithm methods in conjunction with rapidly calculated cost functions in order to generate approximate structures, (ii) refinement of structures using energy minimization techniques. In (i) the use of more sophisticated cost functions including approximate lattice energies will be investigated in order to improve the efficiency and extend the range of the simulations. While new and more sophisticated forms of interatomic potential will be introduced into the energy minimisation codes in order to allow reliable calculations on compounds containing open shell d ions. The resulting codes will be interfaced to graphics, molecular dynamics and electronic structure packages. The applications will focus on mixed oxides (including Cu/Pd) ternary oxides and oxyfluorides, and will be closely linked to synthetic and crystallographic structures of these materials.
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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.rigb.org |