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<p>To clarify the micromechanical performance of Bi-containing free-cutting steels, molecular dynamics simulation was employed to investigate the nucleation process and slip mechanism of prismatic dislocation loops (PDLs) within the FeNiCr alloy matrix under nanoindentation conditions. Meanwhile, special emphasis was placed on studying the interaction between Bi inclusions of varying sizes and PDLs. The simulation results show that Bi inclusions influence the dislocation loop movement significantly through the interface between Bi inclusions and the FeNiCr alloy matrix. It is found that the dislocation loop will slide gradually from below the parallelogram indenter to the inclusion interface. Small-sized inclusions will slow down the slip velocity, while large-sized inclusions will lead to the absorption or severe distortion of dislocation loops, and simultaneously induce plastic deformation of Bi inclusions. This process is beneficial to eliminating dislocation accumulation and slowing down the initiation of fatigue cracks caused by dislocation loops generated during machining. These atomic-scale discoveries elucidate the mechanism by which inclusions coordinate local plastic deformation through unique interactions with crystal defects, thereby providing key theoretical insights for the design of high-performance Bi-containing free-cutting steels.</p>

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Interaction between inclusions and prismatic dislocation loops in Bi-containing free-cutting steel under nanoindentation: a molecular dynamics study

  • 期刊论文

  • 发表日期：

    2026年2月24日

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  • Lujia Yu,
  • Fazhan Wang,
  • Xiaopeng Li,
  • Haochen Wang,
  • Haizhou Zhang,
  • Xinyang Zhao,
  • Yumeng Cai

摘要

To clarify the micromechanical performance of Bi-containing free-cutting steels, molecular dynamics simulation was employed to investigate the nucleation process and slip mechanism of prismatic dislocation loops (PDLs) within the FeNiCr alloy matrix under nanoindentation conditions. Meanwhile, special emphasis was placed on studying the interaction between Bi inclusions of varying sizes and PDLs. The simulation results show that Bi inclusions influence the dislocation loop movement significantly through the interface between Bi inclusions and the FeNiCr alloy matrix. It is found that the dislocation loop will slide gradually from below the parallelogram indenter to the inclusion interface. Small-sized inclusions will slow down the slip velocity, while large-sized inclusions will lead to the absorption or severe distortion of dislocation loops, and simultaneously induce plastic deformation of Bi inclusions. This process is beneficial to eliminating dislocation accumulation and slowing down the initiation of fatigue cracks caused by dislocation loops generated during machining. These atomic-scale discoveries elucidate the mechanism by which inclusions coordinate local plastic deformation through unique interactions with crystal defects, thereby providing key theoretical insights for the design of high-performance Bi-containing free-cutting steels.