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<p>The microstructure evolution and formation mechanisms of fivefold twin of copper nanoparticles during pressureless sintering are systematically investigated through molecular dynamics (MD) simulations. MD simulation results demonstrate that temperature and particle size uniformity exert pronounced influences on the sintering behavior of two copper nanoparticles. At low temperatures (below 800&#xa0;K), dislocation slip predominantly governs atomic motion, limiting the formation of complex multiple twin structures. At high temperatures (above 800&#xa0;K), however, particle rotation and high-energy surface decomposition critically contribute to the formation of asymmetric fivefold twin. Furthermore, size mismatch between particles inhibits twin formation and reduces the likelihood of fivefold twin formation. These findings provide fundamental insights into the fundamental mechanisms of fivefold twin evolution in metal nanoparticle sintering and underscore the critical role of sintering conditions in microstructure design and regulation of nanomaterials.</p> Graphical abstract

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Molecular dynamics investigation on the formation mechanism of fivefold twin of copper nanoparticles during sintering

  • 期刊论文

  • 发表日期：

    2026年1月8日

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  • Qing Wu,
  • Man Wang,
  • Junting Luo,
  • Ruibin Mei,
  • Haoyu Wang

摘要

The microstructure evolution and formation mechanisms of fivefold twin of copper nanoparticles during pressureless sintering are systematically investigated through molecular dynamics (MD) simulations. MD simulation results demonstrate that temperature and particle size uniformity exert pronounced influences on the sintering behavior of two copper nanoparticles. At low temperatures (below 800 K), dislocation slip predominantly governs atomic motion, limiting the formation of complex multiple twin structures. At high temperatures (above 800 K), however, particle rotation and high-energy surface decomposition critically contribute to the formation of asymmetric fivefold twin. Furthermore, size mismatch between particles inhibits twin formation and reduces the likelihood of fivefold twin formation. These findings provide fundamental insights into the fundamental mechanisms of fivefold twin evolution in metal nanoparticle sintering and underscore the critical role of sintering conditions in microstructure design and regulation of nanomaterials.

Graphical abstract