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<p>Effects of alloying elements Ni, Co, Mn, Cr, and H on the stacking fault energy (SFE) of γ-Fe and its microscopic mechanisms were systematically investigated. Generalized SFE calculations show that individual alloying elements Ni, Co, and H increase SFE of γ-Fe, whereas Mn and Cr decrease SFE. The influence of alloying elements on SFE exhibits short-range characteristics. The effect of&#xa0;synergistic interaction of alloying elements and H on SFE was further investigated. Results show that the co-alloying of Ni/Co with H exacerbates the effect of H on the increase in SFE. In contrast, the synergistic effect of Mn/Cr with H tends to inhibit H from the increasing SFE. Finally, the electronic structure analysis elucidated the microscopic mechanism of the change in SFE. Alloying elements modulate SFE by changing the interatomic charge density at the stacking fault plane and the density of states of the stacking fault structure at the Fermi level. The present results add to the knowledge of alloying related influence on the mechanical property and hydrogen embrittlement of γ-Fe.</p>

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Computational modeling of synergistic influence of alloying elements on stacking fault energy of γ-Fe

  • 期刊论文

  • 发表日期：

    2025年12月23日

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  • Ying Han,
  • Rui-Li Liu,
  • Jia-Yu Yang,
  • Shu-Jun Li,
  • Ai-Ying Chen,
  • Hao Wang

摘要

Effects of alloying elements Ni, Co, Mn, Cr, and H on the stacking fault energy (SFE) of γ-Fe and its microscopic mechanisms were systematically investigated. Generalized SFE calculations show that individual alloying elements Ni, Co, and H increase SFE of γ-Fe, whereas Mn and Cr decrease SFE. The influence of alloying elements on SFE exhibits short-range characteristics. The effect of synergistic interaction of alloying elements and H on SFE was further investigated. Results show that the co-alloying of Ni/Co with H exacerbates the effect of H on the increase in SFE. In contrast, the synergistic effect of Mn/Cr with H tends to inhibit H from the increasing SFE. Finally, the electronic structure analysis elucidated the microscopic mechanism of the change in SFE. Alloying elements modulate SFE by changing the interatomic charge density at the stacking fault plane and the density of states of the stacking fault structure at the Fermi level. The present results add to the knowledge of alloying related influence on the mechanical property and hydrogen embrittlement of γ-Fe.