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Journal of Materials Science
Published in: Journal of Materials Science 8/2017

12-01-2017 | Original Paper

First-principles study on the effect and magnetism of iron segregation in Cu grain boundary

Authors: Fanshun Meng, Xiaoming Lu, Yongli Liu, Yang Qi

Published in: Journal of Materials Science | Issue 8/2017

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Abstract

The atomic configurations and electronic structures of iron on CuΣ5 symmetrical tilt grain boundary (GB) have been studied based on the density functional theory. Different segregation positions of iron are considered. A weak tendency of iron segregating to GB is arrived due to the segregation energy. In addition, iron segregation shows a cohesion strengthening effect of Cu GB according to Rice–Wang model, which is mainly contributed by the charge redistribution. Finally, an enhancement of the local magnetic moment of iron in Cu GB or bulk or surface is explored due to larger atomic volume than the FCC iron crystal and the Cu atoms surrounding iron are slightly polarized by the doped iron. This study can enrich the understanding of the effects of iron on the cohesion of Cu–Fe alloy and also might supply an indirect guidance to expand the application of Cu–Fe alloy in electronic device manufacture field.
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Metadata
Title
First-principles study on the effect and magnetism of iron segregation in Cu grain boundary
Authors
Fanshun Meng
Xiaoming Lu
Yongli Liu
Yang Qi
Publication date
12-01-2017
Publisher
Springer US
Published in
Journal of Materials Science / Issue 8/2017
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-016-0526-z

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