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<p>This study investigates the effect of doping atoms on the stability and bonding properties of FeCr<sub>2</sub>O<sub>4</sub>/α-Fe interface based on first-principles calculations. The results show that doping α-Fe with Ni, Si, and Cr atoms and FeCr<sub>2</sub>O<sub>4</sub> with Mn, Si, and Cr atoms improves the interface stability. Doping α-Fe with Mo, Cr, and Si atoms enhances the bonding performance of the interface, whereas doping FeCr<sub>2</sub>O<sub>4</sub> with Mo, Cr, and Si atoms reduces the bonding performance. Mo atom tends to segregate to the interface, while Mn, Cr, and Si atoms migrate to FeCr<sub>2</sub>O<sub>4</sub> and form oxides with internal O atoms. Doping atoms near the interface significantly affect the interfacial state density and charge density. A large accumulation of charges is observed around the Mo atoms, leading to the formation of strong Mo–O covalent bonds with O atoms at the interface. The conclusions are consistent with experimental results in the previous works.</p> Graphical abstract <p></p>

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First-principles study on the influence mechanism of alloying elements on the stability and bonding performance of FeCr2O4/α-Fe interface

  • 期刊论文

  • 发表日期：

    2025年6月19日

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  • Shuiping Que,
  • Jing Qi,
  • Yijie Zhu,
  • Hongmin Yang,
  • Chaoqun Ma

摘要

This study investigates the effect of doping atoms on the stability and bonding properties of FeCr2O4/α-Fe interface based on first-principles calculations. The results show that doping α-Fe with Ni, Si, and Cr atoms and FeCr2O4 with Mn, Si, and Cr atoms improves the interface stability. Doping α-Fe with Mo, Cr, and Si atoms enhances the bonding performance of the interface, whereas doping FeCr2O4 with Mo, Cr, and Si atoms reduces the bonding performance. Mo atom tends to segregate to the interface, while Mn, Cr, and Si atoms migrate to FeCr2O4 and form oxides with internal O atoms. Doping atoms near the interface significantly affect the interfacial state density and charge density. A large accumulation of charges is observed around the Mo atoms, leading to the formation of strong Mo–O covalent bonds with O atoms at the interface. The conclusions are consistent with experimental results in the previous works.

Graphical abstract