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<p>The effect of grain size on the mechanical behavior of nanopolycrystalline magnesium (Mg) was investigated using molecular dynamics (MD) simulation. In the case of samples with larger grain sizes, dislocation-controlled mechanisms govern compressive deformation, whereas grain-boundary-mediated mechanisms, involving coordinated grain motion, dominate the deformation process in samples with smaller grain sizes. Complex dislocation behaviors, such as “jog pair” cross-slip, have been reported. Planar defects, including stacking faults (SFs) and twin boundaries (TBs), were analyzed at the atomistic scale. Furthermore, the grain size distributions of the samples were evaluated and compared during the compression process. Grain refinement and specific grain growth are also observed. The findings of this study can aid in understanding the impact of the grain size on the compressive deformation mechanism of nanopolycrystalline Mg.</p>

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Molecular dynamics study of grain size effect on the deformation behavior of polycrystal magnesium under compression

  • 期刊论文

  • 发表日期：

    2026年1月7日

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  • Xianya Tang,
  • Binjun Wang,
  • Yu Li,
  • Chun Xu,
  • Hao Yang,
  • Yiyang Chen

摘要

The effect of grain size on the mechanical behavior of nanopolycrystalline magnesium (Mg) was investigated using molecular dynamics (MD) simulation. In the case of samples with larger grain sizes, dislocation-controlled mechanisms govern compressive deformation, whereas grain-boundary-mediated mechanisms, involving coordinated grain motion, dominate the deformation process in samples with smaller grain sizes. Complex dislocation behaviors, such as “jog pair” cross-slip, have been reported. Planar defects, including stacking faults (SFs) and twin boundaries (TBs), were analyzed at the atomistic scale. Furthermore, the grain size distributions of the samples were evaluated and compared during the compression process. Grain refinement and specific grain growth are also observed. The findings of this study can aid in understanding the impact of the grain size on the compressive deformation mechanism of nanopolycrystalline Mg.