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<p>The mechanical properties at workpiece edges differ significantly from the bulk material, a phenomenon particularly prominent in devices with micro- and nanostructures. This paper employs molecular dynamics simulations to investigate corner effects during nanoindentation of single-crystal silicon, addressing critical reliability challenges in nanoscale semiconductor applications. By analyzing indentation positions approaching the workpiece corner under varying depths, key deformation mechanisms are revealed. Results show intensified material collapse at corners with shrinking collapse zones above position 230&#xa0;Å, alongside enhanced edge effects manifested by elevated pile-up heights despite reduced affected areas. Normal force <i>Fz</i> decreased near edges, indicating reduced hardness, while tangential <i>Fx</i> and lateral forces <i>Fy</i> increased, highlighting asymmetric plasticity. Phase transformations expanded asymmetrically toward corners with amorphous structure formation at intersecting edges, while stress redistribution localized plasticity near edges. These findings elucidate corner-specific deformation behaviors, offering critical insights for optimizing silicon-based device reliability in advanced packaging and flexible electronics.</p>

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Research on Nanoindentation of Single-Crystal Silicon Corners Based on Molecular Dynamics

  • 期刊论文

  • 发表日期：

    2026年1月22日

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  • Chao Long,
  • Jinyi Xia,
  • Ruihan Li,
  • Pengyue Zhao,
  • Ziteng Li,
  • Shuhao Kang,
  • Duo Li,
  • Huan Liu

摘要

The mechanical properties at workpiece edges differ significantly from the bulk material, a phenomenon particularly prominent in devices with micro- and nanostructures. This paper employs molecular dynamics simulations to investigate corner effects during nanoindentation of single-crystal silicon, addressing critical reliability challenges in nanoscale semiconductor applications. By analyzing indentation positions approaching the workpiece corner under varying depths, key deformation mechanisms are revealed. Results show intensified material collapse at corners with shrinking collapse zones above position 230 Å, alongside enhanced edge effects manifested by elevated pile-up heights despite reduced affected areas. Normal force Fz decreased near edges, indicating reduced hardness, while tangential Fx and lateral forces Fy increased, highlighting asymmetric plasticity. Phase transformations expanded asymmetrically toward corners with amorphous structure formation at intersecting edges, while stress redistribution localized plasticity near edges. These findings elucidate corner-specific deformation behaviors, offering critical insights for optimizing silicon-based device reliability in advanced packaging and flexible electronics.