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Segregation of Si and Mg at Fe(110)/Al(110) Interface

  • Metallic Materials
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Abstract

The interface structure and electronic properties of Fe(110)/Al(110) are investigated by the first-principles plane-wave pseudopotential method. The interface segregation position of Si and Mg is determined, and the effect of Mg and Si on the interface binding of Fe(110)/Al(110) is analyzed by combining the work of separation and charge density. The results show that the Fe(110)/Al(110) interface energy of Fe-Hollow coordination is smaller and the interface structure is more stable. The Fe(110)/Al(110) interface separation surface in the form of Fe-Hollow coordination appears at the sub interface layer on the side of Al (110) near the interface. The interface structure of Mg and Si segregation is similar to that of undoped alloy elements. The calculations also suggest that Mg and Si segregate on the Al (110) side of the interface and occupy the Al lattice on the Al (110) side. The segregation of Mg and Si elements will reduce the interface binding, primarily because the Fe-Si bond and Fe-Mg bond are weaker than Fe-Al bond.

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Authors and Affiliations

  1. Jiangsu Key Laboratory of Material Surface Science and Technology, Changzhou University, Changzhou, 213164, China

    Hongjin Wang  (王洪金), Xuping Su  (苏旭平) & Jianhua Wang

  2. Jiangsu Key Laboratory of Advanced Materials Design and Additive Manufacturing, Jiangsu University of Technology, Changzhou, 213001, China

    Hongjin Wang  (王洪金), Shunping Sun  (孙顺平) & Bin Wang

  3. School of Materials Science and Engineering, Central South University, Changsha, 410083, China

    Yong Jiang

Authors
  1. Hongjin Wang  (王洪金)
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  2. Xuping Su  (苏旭平)
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  3. Jianhua Wang
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  4. Shunping Sun  (孙顺平)
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  5. Bin Wang
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  6. Yong Jiang
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Corresponding authors

Correspondence to Xuping Su  (苏旭平) or Shunping Sun  (孙顺平).

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All authors declare that there are no competing interests.

Funded by the National Natural Science Foundation of China (No.51871030) and the Higher Education Science Foundation of Jiangsu Province of China (No.17KJA430006)

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Wang, H., Su, X., Wang, J. et al. Segregation of Si and Mg at Fe(110)/Al(110) Interface. J. Wuhan Univ. Technol.-Mat. Sci. Edit. 38, 659–664 (2023). https://doi.org/10.1007/s11595-023-2742-0

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  • DOI: https://doi.org/10.1007/s11595-023-2742-0

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