| EPSRC Reference: |
GR/S48431/01 |
| Title: |
Evolutionary Simulation of the Structure, Properties and Reactivity of Ionic Nanoparticles Using Teraflop Computing |
| Principal Investigator: |
Sayle, Dr DC |
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| Department: |
Cranfield Defence and Security |
| Organisation: |
Cranfield University |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
06 October 2003 |
Ends: |
05 October 2006 |
Value (£): |
132,045
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| EPSRC Research Topic Classifications: |
| Materials Synthesis & Growth |
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Summary on Grant Application Form |
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The physical and chemical properties of a supported nanoparticle or thin film are governed by the combination of many structural features within the material (microstructure). Generating a model, which comprises all these structural features and their interactions including for example: grain boundaries, dislocation networks, point defects and also the crystal morphology and surface structures exposed is clearly a challenging undertaking. Currently, either the defects are modelled separately, and quantitatively, or, complex systems are generated and the defects are discussed at a qualititative level. Here, we will generate atomistic models of the full microstructure using an evolutionary method: 'Amorphisation and Recrystallisation'. This involves simulating 250,000 atoms and requires teraflop computing (available from the Cambridge-Cranfield initiative); constructing such models 'by-hand' would prove insummountable. We propose to employ these techniques to generate models of supported nanoparticles and thin films. The structures generated will be mesoscopic, yet retain full atomistic detail. The properties (ionic conductivity) and reactivities (defect energy, oxidation, adsorption, molecular dissociation) of the ionic nanoparticles and thin films will then be calculated. Finally, the properties will be correlated with changes in the microstructure, which will aid the development of new materials with improved properties.The CeO2/YSZ was chosen as an ionic system, which attracts much attention and therefore a wealth of experimental data is available to validate our theoretical results.
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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 |
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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.cranfield.ac.uk |