Bean, Jonathan J. and McKenna, Keith P. orcid.org/0000-0003-0975-3626 (2016) Origin of differences in the excess volume of copper and nickel grain boundaries. Acta Materialia. pp. 246-257. ISSN 1359-6454
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016 Acta Materialia Inc. Published by Elsevier Ltd |
Keywords: | Atomistic modeling,Copper,Excess volume,Grain boundaries,Nickel |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number EPSRC EP/K003151/1 |
Depositing User: | Pure (York) |
Date Deposited: | 09 Aug 2016 11:15 |
Last Modified: | 26 Dec 2024 00:10 |
Published Version: | https://doi.org/10.1016/j.actamat.2016.02.040 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1016/j.actamat.2016.02.040 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:103580 |
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