| EPSRC Reference: |
GR/K74326/01 |
| Title: |
MODELLING OF INTERMETALICS FOR HIGH TEMPERATURE APPLICATIONS. |
| Principal Investigator: |
Paxton, Professor AT |
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| Department: |
Sch of Mathematics and Physics |
| Organisation: |
Queen's University of Belfast |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 December 1995 |
Ends: |
31 January 1997 |
Value (£): |
16,804
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Summary on Grant Application Form |
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This is a programme of theoretical computer modelling towards an understanding of high temperature strength and the design of intermetallic alloys. The theory is from first-principles using the density functional method of solving the Schrdinger equation for the electrons in a solid. It will be used in conjunction with empirical atomistic modelling, and experiment by collaborators, to study two problems. These are the anomalous yield phenomenon and the improvement of ductility in intermetallics for high temperature applications. The approach is multi-disciplinary, the aim being to predict alloy compositions that will meet the necessary engineering specifications. Specific problems to be addressed are the temperature and composition dependence of the energies of planar faults and their atomic structure. This will lead to models of the core structure of dislocations and the deformation properties of intermetallics. Subsequently the search for ductile intermetallics will involve investigation of the electronic structure and bonding in different compositions and the calculation of defect structure and energetics in materials which show promise of good ductility and high temperature strength. The final goal is predictive alloy design from fundamental principles.
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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.qub.ac.uk |