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<p>The interfacial properties of 73.6Al-24Zn-2.4Si (at.%) coating with disordered solid solution structure and Fe substrate were systematically studied by first-principles. The results show that the most stable structures of the S1(Al(110)_6Al) and S2(Al(110)_2Al) terminals were screened by the lowest energy principle. The S1 and S2 terminals of the selected coating (110) low-index terminal and the S3(Fe(110)_7Fe) and S4(Fe(110)_8Fe) terminals of the substrate (110) low-index terminal were reconstructed, and four different stacking interface models were determined considering the mismatch. The S2S3 stacking interface model has a high tensile strength (about 8.86&#xa0;GPa) and fracture strain (about 8 %), demonstrating superior mechanical performance. The change of atomic layer spacing predicts the mechanical failure potential position of the interface structure, which occurs inside the coating and/or at the interface, while the fracture inside the coating mainly occurs at the edge of the disordered solid solution element enrichment zone. Electronic structure analysis shows that there are strong metal bonds and complex orbital hybridization between the model atoms. The higher the electron distribution density, the better the toughness of the structure. The research results will provide meaningful guidance for the design and failure prevention of coating systems.</p>

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First-Principles Study on Atomic Structure and Fracture Mechanism of α-Fe and AlZnSi Interface

  • 期刊论文

  • 发表日期：

    2025年8月19日

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  • Degao Qiao,
  • Kunyu Li,
  • Xingchang Tang,
  • Xiaohua Liu,
  • Xiaoyang Luo,
  • Junqiang Ren

摘要

The interfacial properties of 73.6Al-24Zn-2.4Si (at.%) coating with disordered solid solution structure and Fe substrate were systematically studied by first-principles. The results show that the most stable structures of the S1(Al(110)_6Al) and S2(Al(110)_2Al) terminals were screened by the lowest energy principle. The S1 and S2 terminals of the selected coating (110) low-index terminal and the S3(Fe(110)_7Fe) and S4(Fe(110)_8Fe) terminals of the substrate (110) low-index terminal were reconstructed, and four different stacking interface models were determined considering the mismatch. The S2S3 stacking interface model has a high tensile strength (about 8.86 GPa) and fracture strain (about 8 %), demonstrating superior mechanical performance. The change of atomic layer spacing predicts the mechanical failure potential position of the interface structure, which occurs inside the coating and/or at the interface, while the fracture inside the coating mainly occurs at the edge of the disordered solid solution element enrichment zone. Electronic structure analysis shows that there are strong metal bonds and complex orbital hybridization between the model atoms. The higher the electron distribution density, the better the toughness of the structure. The research results will provide meaningful guidance for the design and failure prevention of coating systems.