| EPSRC Reference: |
GR/L08380/01 |
| Title: |
ATOMISTIC SIMULATION OF MATERIALS AND INTERFACES |
| Principal Investigator: |
Finnis, Professor MW |
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| Department: |
Applied Maths & Theoretical Physics |
| Organisation: |
Queen's University of Belfast |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 July 1997 |
Ends: |
30 June 2000 |
Value (£): |
175,243
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Summary on Grant Application Form |
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Atomistic simulation, using both classical and ab initio total energy force calculation, will be applied to several systems of interest to solid state physicists and materials scientists. Grain boundaries in Al and Cu will be simulated to shed light on the mechanism of electro-migration and its inhibition. A grain boundary will be studied in Mo using an ab initio method and compared with tight binding calculation and experiment. This will test the predictive power of the best tight binding models for metals. A new polarisable point ion model for oxides will be implemented for Zr02 and its phase transitions from monoclinic to tetragonal to cubic will be studied as a function of temperature. Coherent interfaces between metals Nb, Cu, Al and Al203 will be investigated, including both their atomic and electronic structure, their ideal work of separation and the energy barrier to sliding, The latter is believed to control the core structure of misfit dislocations and the morphology of a blunting interfacial crack. A semi-empirical model of metal-ceramic interfaces will be implemented and we will draw on ab initio data for its parameterisation; the aim is to extend the scope of interface calculations to include dislocations.
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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.qub.ac.uk |