| EPSRC Reference: |
GR/N12053/01 |
| Title: |
THE EMBRITTLEMENT OF CU BY BI; A FIRST-PRINCIPLES THEORECTICAL STUDY OF THE MECHANISM |
| Principal Investigator: |
Finnis, Professor MW |
| Other Investigators: |
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| Department: |
Sch of Mathematics and Physics |
| Organisation: |
Queen's University of Belfast |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 January 2001 |
Ends: |
31 December 2003 |
Value (£): |
117,600
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| EPSRC Research Topic Classifications: |
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| EPSRC Industrial Sector Classifications: |
| Electronics |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The proposal is motivated by the need to understand the phenomenon of grain boundary embrittlement, caused by specific segregants in metals. It is timely because of the recent data on the local electronic structure of impurities at boundaries (ELNES) and the lack of clear understanding of the relationship between electronic structure, bond strength, bond mobility and mechanical properties. We propose to address these issues by making first-principles, all electron total energy calculations, using a new full-potential linear muffin tin orbitals method.This allows us to relax the atomic positions of several tens of atoms, while calculating the electronic structure (local angular momentum projected densities of states, bond orders, charges). We shall focus on Bi in Cu as a classic system which, although intensively investigated, has still not been understood. Slabs of 6 to 12 (111) layers will be the subject of most of our calculations. They will be cleaved and sheared to failure with and without the presence of Bi, monitoring the total energy and the electronic characteristics listed above. Calculations of electronic structure, ELNES and total energy will also be performed with Bi at various sites in a symmetric tilt boundary in order to study trends in segregation energy.
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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 |