Projects per year
Abstract
The excess volume associated with grain boundaries is one of the primary factors driving defect segregation and diffusion which controls the electronic, mechanical and chemical properties of many polycrystalline materials. Experimental measurements of the grain boundary excess volume of fcc metals Cu and Ni have shown a difference of over 40%. The difference in lattice constant between Cu and Ni is only 3%, therefore this substantial difference is currently lacking explanation. In this article we employ a high throughput computational approach to determine the atomic structure, formation energy and excess volume of a large number of tilt grain boundaries in Cu and Ni. By considering 400 distinct grain boundary orientations we confirm that theoretically there is a systematic difference between the excess volumes in the two materials and we provide atomistic insight into the origin of the effect.
Original language | English |
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Pages (from-to) | 246-257 |
Number of pages | 12 |
Journal | Acta Materialia |
Volume | 110 |
DOIs | |
Publication status | Published - 15 May 2016 |
Bibliographical note
© 2016 Acta Materialia Inc. Published by Elsevier LtdKeywords
- Atomistic modeling
- Copper
- Excess volume
- Grain boundaries
- Nickel
Projects
- 1 Finished
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Non-equilibrium electron-ion dynamics in thin metal-oxide
McKenna, K. P. (Principal investigator)
1/01/13 → 30/04/18
Project: Research project (funded) › Research
Datasets
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Origin of Differences in the Excess Volume of Copper and Nickel Grain Boundaries
McKenna, K. P. (Creator) & Bean, J. (Creator), University of York, 1 Apr 2016
DOI: 10.15124/ae1c1f4c-b6a7-4309-b904-a2525d3f02c3
Dataset