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

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• 作者：Fanshun Meng ; Xiaoming Lu ; Yongli Liu ; Yang Qi
• 刊名：Journal of Materials Science
• 出版年：2017
• 出版时间：April 2017
• 年：2017
• 卷：52
• 期：8
• 页码：4309-4322
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Materials Science, general; Characterization and Evaluation of Materials; Polymer Sciences; Continuum Mechanics and Mechanics of Materials; Crystallography and Scattering Methods; Classical Mechanics;
• 出版者：Springer US
• ISSN：1573-4803
• 卷排序：52

文摘

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.