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The inhibition mechanism of liquid metal embrittlement cracks in the Fe–Cu system by Al: atomistic simulations and calculations

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Abstract

The impact of solute Al on the penetration of Cu atoms into the Fe grain boundary (GB) in the Fe–Cu embrittlement system was investigated by performing molecular dynamics simulations. Furthermore, the first principle density functional theory calculation was also employed to determine the binding properties and the electronic structure of GBs doped with solute atoms. The inhibition mechanism of liquid metal embrittlement (LME) cracks in the Fe–Cu system by Al was analyzed at the atomic scale by conducting simulations and calculations. The results show that the diffusion rate of Al along with the GB direction was much higher than that of Cu, and the preferential penetration and segregation of Al atoms acted as a barrier layer. Moreover, the addition of Al reduced the potential energy of Cu atoms, thus stabilizing their motion. These factors significantly inhibited the diffusion of Cu atoms along with the GB direction. The binding property of Fe GB doped with a high concentration of Cu was severely deteriorated, while the Al doping improved the atomic bonding. GBs with higher binding properties are less susceptible to fracture and groove under the application of tensile stress. This paper presents a novel perspective on the inhibition mechanism of LME cracks by doping a third component to inhibit the penetration of embrittlement atoms.

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Acknowledgements

This work was supported by the National Key Research and Development Program of China (Grant Number 2016YFC1102402).

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Authors and Affiliations

  1. Jiangsu Key Laboratory of Advanced Metallic Materials, School of Materials Science and Engineering, Southeast University, Nanjing, 211189, China

    Shuo Wang, Xiang Cai, Zan Wang, Jian Zhou & Feng Xue

  2. Jiangsu Key Laboratory of Advanced Structural Materials and Application Technology, School of Materials Science and Engineering, Nanjing Institute of Technology, Nanjing, 211167, China

    Jia Ju

Authors
  1. Shuo Wang
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  2. Xiang Cai
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  3. Zan Wang
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  4. Jia Ju
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Contributions

SW contributed to investigation, formal analysis, software, visualization, writing—original draft, writing—review and editing. XC contributed to resources, investigation. ZW contributed to resources, investigation. JJ contributed to resources, investigation. JZ contributed to conceptualization, project administration, funding acquisition. FX contributed to methodology, supervision.

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Correspondence to Jian Zhou.

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Wang, S., Cai, X., Wang, Z. et al. The inhibition mechanism of liquid metal embrittlement cracks in the Fe–Cu system by Al: atomistic simulations and calculations. J Mater Sci 58, 12673–12684 (2023). https://doi.org/10.1007/s10853-023-08790-z

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