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<p>This study employs molecular dynamics (MD) simulations to investigate the phase transformation behavior of titanium powder under different ball milling speeds. A critical milling speed threshold of 4&#xa0;Å/ps is identified, at which stress and temperature gradients jointly promote the transformation from hexagonal close-packed (HCP) to face-centered cubic (FCC) structures. In contrast, higher speeds cause thermal accumulation, suppressing FCC stability and favoring HCP reformation. Additionally, variations in the friction coefficient are shown to affect dislocation mobility and stress distribution, thereby influencing phase stability. These findings provide atomistic insights into the interplay of mechanical loading, thermal effects, and structural transitions, offering a theoretical foundation for optimizing milling parameters and improving the performance of titanium-based materials in additive manufacturing and alloy design.</p>

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Influence of Ball Milling Speed on Phase Transformation Mechanisms in Pure Titanium Powder: A Molecular Dynamics Simulation Investigation

  • 期刊论文

  • 发表日期：

    2025年10月21日

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  • Si Chen,
  • Yan-li Jiang,
  • Feng-jun Jin,
  • Yi-chao Li,
  • Jing-jing Xu,
  • Xiao-dong Nong,
  • Shu-heng Gao,
  • Liang Yu

摘要

This study employs molecular dynamics (MD) simulations to investigate the phase transformation behavior of titanium powder under different ball milling speeds. A critical milling speed threshold of 4 Å/ps is identified, at which stress and temperature gradients jointly promote the transformation from hexagonal close-packed (HCP) to face-centered cubic (FCC) structures. In contrast, higher speeds cause thermal accumulation, suppressing FCC stability and favoring HCP reformation. Additionally, variations in the friction coefficient are shown to affect dislocation mobility and stress distribution, thereby influencing phase stability. These findings provide atomistic insights into the interplay of mechanical loading, thermal effects, and structural transitions, offering a theoretical foundation for optimizing milling parameters and improving the performance of titanium-based materials in additive manufacturing and alloy design.